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

C21H22N2O2 — CID 67167266

IUPAC(3aS,10bR)-8-(3-acetylphenyl)-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCC(=O)c1cccc(-c2ccc3c(c2)C(=O)N(C)C[C@@H]2CNC[C@@H]32)c1
InChIInChI=1S/C21H22N2O2/c1-13(24)14-4-3-5-15(8-14)16-6-7-18-19(9-16)21(25)23(2)12-17-10-22-11-20(17)18/h3-9,17,20,22H,10-12H2,1-2H3/t17-,20+/m0/s1
InChIKeyUXLHYIAMVJKYTE-FXAWDEMLSA-N
MW334.42 g/mol
LogP2.94
Rot. Bonds2

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

(3aS,10bR)-8-(3-acetylphenyl)-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 67167266) has the molecular formula C21H22N2O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is (3aS,10bR)-8-(3-acetylphenyl)-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aS,10bR)-8-(3-acetylphenyl)-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID67167266
Molecular FormulaC21H22N2O2
Molecular Weight334.42 g/mol
Exact Mass334.17
IUPAC Name(3aS,10bR)-8-(3-acetylphenyl)-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCC(=O)c1cccc(-c2ccc3c(c2)C(=O)N(C)C[C@@H]2CNC[C@@H]32)c1
InChIInChI=1S/C21H22N2O2/c1-13(24)14-4-3-5-15(8-14)16-6-7-18-19(9-16)21(25)23(2)12-17-10-22-11-20(17)18/h3-9,17,20,22H,10-12H2,1-2H3/t17-,20+/m0/s1
InChIKeyUXLHYIAMVJKYTE-FXAWDEMLSA-N
XLogP2.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,10bR)-8-(3-acetylphenyl)-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
CID 66821396
(3aS,10bR)-8-fluoro-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride
CID 67168432
3-[(3aR,10bS)-6-oxo-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-8-yl]-N,N-dimethylbenzamide
CID 67167718
1-[3-[(3aR,10bS)-2,3,3a,4,5,10b-hexahydro-1H-[1]benzoxepino[4,5-c]pyrrol-7-yl]phenyl]ethanone
CID 67168299
(3aS,10bS)-8-[3-(methylcarbamoyl)phenyl]-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepine-2-carboxylic acid
CID 67169682
5-(4-methylphenyl)-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821236
(3aS,10bR)-8-(3-ethylsulfonylphenyl)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
CID 67168421
5-(3-acetylphenyl)-3,3-dimethyl-2H-inden-1-one
CID 69039120
1-azulen-2-ylethanone
CID 15255141
5-(3-acetylphenyl)-2-methyl-1H-pyrazol-3-one
CID 84723857
(3aS,10bS)-8-[3-(1-hydroxy-2-methylpropyl)phenyl]-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67167156
(3aR,6aS)-5-methyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-4-one
CID 118214307

Frequently Asked Questions

What is the IUPAC name of (3aS,10bR)-8-(3-acetylphenyl)-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aS,10bR)-8-(3-acetylphenyl)-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 67167266) is (3aS,10bR)-8-(3-acetylphenyl)-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aS,10bR)-8-(3-acetylphenyl)-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aS,10bR)-8-(3-acetylphenyl)-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is CC(=O)c1cccc(-c2ccc3c(c2)C(=O)N(C)C[C@@H]2CNC[C@@H]32)c1.
What is the InChIKey of (3aS,10bR)-8-(3-acetylphenyl)-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is UXLHYIAMVJKYTE-FXAWDEMLSA-N. The full InChI is InChI=1S/C21H22N2O2/c1-13(24)14-4-3-5-15(8-14)16-6-7-18-19(9-16)21(25)23(2)12-17-10-22-11-20(17)18/h3-9,17,20,22H,10-12H2,1-2H3/t17-,20+/m0/s1.
What are the key properties of (3aS,10bR)-8-(3-acetylphenyl)-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
(3aS,10bR)-8-(3-acetylphenyl)-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 334.42 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bR)-8-(3-acetylphenyl)-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 67167266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).