(3aS,10bR)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

C20H22N2O2 — CID 67166882

IUPAC(3aS,10bR)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCOc1ccc2c(c1)C(=O)NC[C@H]1CN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C20H22N2O2/c1-24-16-7-8-17-18(9-16)20(23)21-10-15-12-22(13-19(15)17)11-14-5-3-2-4-6-14/h2-9,15,19H,10-13H2,1H3,(H,21,23)/t15-,19+/m0/s1
InChIKeyYKOPFLOBTZEDMF-HNAYVOBHSA-N
MW322.41 g/mol
LogP2.65
Rot. Bonds3

About (3aS,10bR)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

(3aS,10bR)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 67166882) has the molecular formula C20H22N2O2 and a molecular weight of 322.41 g/mol. Its IUPAC name is (3aS,10bR)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aS,10bR)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID67166882
Molecular FormulaC20H22N2O2
Molecular Weight322.41 g/mol
Exact Mass322.17
IUPAC Name(3aS,10bR)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCOc1ccc2c(c1)C(=O)NC[C@H]1CN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C20H22N2O2/c1-24-16-7-8-17-18(9-16)20(23)21-10-15-12-22(13-19(15)17)11-14-5-3-2-4-6-14/h2-9,15,19H,10-13H2,1H3,(H,21,23)/t15-,19+/m0/s1
InChIKeyYKOPFLOBTZEDMF-HNAYVOBHSA-N
XLogP2.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bR)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aS,10bR)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 67166882) is (3aS,10bR)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aS,10bR)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aS,10bR)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is COc1ccc2c(c1)C(=O)NC[C@H]1CN(Cc3ccccc3)C[C@@H]21.
What is the InChIKey of (3aS,10bR)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is YKOPFLOBTZEDMF-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H22N2O2/c1-24-16-7-8-17-18(9-16)20(23)21-10-15-12-22(13-19(15)17)11-14-5-3-2-4-6-14/h2-9,15,19H,10-13H2,1H3,(H,21,23)/t15-,19+/m0/s1.
What are the key properties of (3aS,10bR)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
(3aS,10bR)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 322.41 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bR)-2-benzyl-8-methoxy-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 67166882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).