(3aS,10bR)-8-(3-ethylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one

C20H22N2O3S — CID 67168421

IUPAC(3aS,10bR)-8-(3-ethylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
SMILESCCS(=O)(=O)c1cccc(-c2ccc3c(c2)C(=O)NC[C@@H]2CNC[C@@H]32)c1
InChIInChI=1S/C20H22N2O3S/c1-2-26(24,25)16-5-3-4-13(8-16)14-6-7-17-18(9-14)20(23)22-11-15-10-21-12-19(15)17/h3-9,15,19,21H,2,10-12H2,1H3,(H,22,23)/t15-,19+/m0/s1
InChIKeyJKFSSXGBCXTHKA-HNAYVOBHSA-N
MW370.47 g/mol
LogP2.19
Rot. Bonds3

About (3aS,10bR)-8-(3-ethylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one

(3aS,10bR)-8-(3-ethylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 67168421) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is (3aS,10bR)-8-(3-ethylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aS,10bR)-8-(3-ethylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID67168421
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name(3aS,10bR)-8-(3-ethylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
SMILESCCS(=O)(=O)c1cccc(-c2ccc3c(c2)C(=O)NC[C@@H]2CNC[C@@H]32)c1
InChIInChI=1S/C20H22N2O3S/c1-2-26(24,25)16-5-3-4-13(8-16)14-6-7-17-18(9-14)20(23)22-11-15-10-21-12-19(15)17/h3-9,15,19,21H,2,10-12H2,1H3,(H,22,23)/t15-,19+/m0/s1
InChIKeyJKFSSXGBCXTHKA-HNAYVOBHSA-N
XLogP2.19
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bR)-8-(3-ethylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aS,10bR)-8-(3-ethylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one (CID 67168421) is (3aS,10bR)-8-(3-ethylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aS,10bR)-8-(3-ethylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aS,10bR)-8-(3-ethylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one is CCS(=O)(=O)c1cccc(-c2ccc3c(c2)C(=O)NC[C@@H]2CNC[C@@H]32)c1.
What is the InChIKey of (3aS,10bR)-8-(3-ethylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is JKFSSXGBCXTHKA-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-2-26(24,25)16-5-3-4-13(8-16)14-6-7-17-18(9-14)20(23)22-11-15-10-21-12-19(15)17/h3-9,15,19,21H,2,10-12H2,1H3,(H,22,23)/t15-,19+/m0/s1.
What are the key properties of (3aS,10bR)-8-(3-ethylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
(3aS,10bR)-8-(3-ethylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 370.47 g/mol, XLogP of 2.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bR)-8-(3-ethylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 67168421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).