(3aS,10bS)-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

C19H20N2O — CID 66821521

IUPAC(3aS,10bS)-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESO=C1NC[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccccc21
InChIInChI=1S/C19H20N2O/c22-19-17-9-5-4-8-16(17)18-13-21(12-15(18)10-20-19)11-14-6-2-1-3-7-14/h1-9,15,18H,10-13H2,(H,20,22)/t15-,18-/m0/s1
InChIKeyVSMLRPALNPMKHI-YJBOKZPZSA-N
MW292.38 g/mol
LogP2.65
Rot. Bonds2

About (3aS,10bS)-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

(3aS,10bS)-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 66821521) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is (3aS,10bS)-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aS,10bS)-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID66821521
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name(3aS,10bS)-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESO=C1NC[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccccc21
InChIInChI=1S/C19H20N2O/c22-19-17-9-5-4-8-16(17)18-13-21(12-15(18)10-20-19)11-14-6-2-1-3-7-14/h1-9,15,18H,10-13H2,(H,20,22)/t15-,18-/m0/s1
InChIKeyVSMLRPALNPMKHI-YJBOKZPZSA-N
XLogP2.65
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS)-8-amino-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67470782
(3aR,10bR)-2-[(2-chlorophenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 54673487
(3aR,10bR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 54673491
(3aS,10bR)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67166882
(3aS,10bS)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67168093
(3aS,10bS)-2-benzyl-8-(2-phenylethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821325
(3aS)-2-[(2-methoxyphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67470775
methyl (3aR,10bR)-2-benzyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-8-carboxylate
CID 54673688
(3aS)-2-[(2,5-dimethylphenyl)methyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67470909
(3aS,10bS)-2-benzyl-7-(trifluoromethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821290
(3aS,6aS)-5-[(2-phenylphenyl)methyl]-1,2,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-3-one
CID 164689589
(2Z)-2-(2-benzyl-1,3,3a,8b-tetrahydroindeno[1,2-c]pyrrol-4-ylidene)acetaldehyde
CID 89279522

Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aS,10bS)-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 66821521) is (3aS,10bS)-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aS,10bS)-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aS,10bS)-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is O=C1NC[C@H]2CN(Cc3ccccc3)C[C@@H]2c2ccccc21.
What is the InChIKey of (3aS,10bS)-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is VSMLRPALNPMKHI-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H20N2O/c22-19-17-9-5-4-8-16(17)18-13-21(12-15(18)10-20-19)11-14-6-2-1-3-7-14/h1-9,15,18H,10-13H2,(H,20,22)/t15-,18-/m0/s1.
What are the key properties of (3aS,10bS)-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
(3aS,10bS)-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 292.38 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-2-benzyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 66821521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).