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6H-Benzofuro[3a,3,2-ef][2]benzazepin-6-one,4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aR,8aR)-rel- (1668-86-6)

Identification
Name:6H-Benzofuro[3a,3,2-ef][2]benzazepin-6-one,4a,5,9,10,11,12-hexahydro-3-methoxy-11-methyl-, (4aR,8aR)-rel-
Synonyms:(4aR,8aR)-3-Methoxy-11-methyl-4a,5,9,10,11,12-hexahydro-6H-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-one;dl-Narwedine;
CAS:1668-86-6
Molecular Formula: C17H19NO3
Molecular Weight: 0
InChI: InChI=1/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3/t14-,17-/m1/s1
Molecular Structure: (C17H19NO3) (4aR,8aR)-3-Methoxy-11-methyl-4a,5,9,10,11,12-hexahydro-6H-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-on...
Properties
Density:1.28
Refractive index:1.626
Specification:

The (+/-)-Narwedine, with CAS registry number 1668-86-6, has the systematic name of (4aR,8aR)-3-methoxy-11-methyl-4a,5,9,10,11,12-hexahydro-6H-[1]benzofuro[3a,3,2-ef][2]benzazepin-6-one. And the chemical formula of this chemical is C17H19NO3.

Physical properties about this chemical are: (1)ACD/LogP: 1.04; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 4; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 38.77 Å2; (7)Index of Refraction: 1.626; (8)Molar Refractivity: 78.91 cm3; (9)Molar Volume: 222.8 cm3; (10)Polarizability: 31.28×10-24cm3; (11)Surface Tension: 54.1 dyne/cm; (12)Enthalpy of Vaporization: 64.78 kJ/mol; (13)Vapour Pressure: 1.59E-06 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C1\C=C/[C@]24c3c(O[C@@H]2C1)c(OC)ccc3CN(C)CC4
(2)InChI: InChI=1/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3/t14-,17-/m1/s1
(3)InChIKey: QENVUHCAYXAROT-RHSMWYFYBT
(4)Std. InChI: InChI=1S/C17H19NO3/c1-18-8-7-17-6-5-12(19)9-14(17)21-16-13(20-2)4-3-11(10-18)15(16)17/h3-6,14H,7-10H2,1-2H3/t14-,17-/m1/s1
(5)Std. InChIKey: QENVUHCAYXAROT-RHSMWYFYSA-N

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