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

C22H24N2O2 — CID 66821396

IUPAC(3aS,10bR)-8-(3-acetylphenyl)-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
SMILESCC(=O)c1cccc(-c2ccc3c(c2)C(=O)N(C)C[C@@H]2CN(C)C[C@@H]32)c1
InChIInChI=1S/C22H24N2O2/c1-14(25)15-5-4-6-16(9-15)17-7-8-19-20(10-17)22(26)24(3)12-18-11-23(2)13-21(18)19/h4-10,18,21H,11-13H2,1-3H3/t18-,21+/m0/s1
InChIKeyIYJBQBHPEWEGRB-GHTZIAJQSA-N
MW348.45 g/mol
LogP3.29
Rot. Bonds2

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

(3aS,10bR)-8-(3-acetylphenyl)-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 66821396) has the molecular formula C22H24N2O2 and a molecular weight of 348.45 g/mol. Its IUPAC name is (3aS,10bR)-8-(3-acetylphenyl)-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aS,10bR)-8-(3-acetylphenyl)-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID66821396
Molecular FormulaC22H24N2O2
Molecular Weight348.45 g/mol
Exact Mass348.18
IUPAC Name(3aS,10bR)-8-(3-acetylphenyl)-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
SMILESCC(=O)c1cccc(-c2ccc3c(c2)C(=O)N(C)C[C@@H]2CN(C)C[C@@H]32)c1
InChIInChI=1S/C22H24N2O2/c1-14(25)15-5-4-6-16(9-15)17-7-8-19-20(10-17)22(26)24(3)12-18-11-23(2)13-21(18)19/h4-10,18,21H,11-13H2,1-3H3/t18-,21+/m0/s1
InChIKeyIYJBQBHPEWEGRB-GHTZIAJQSA-N
XLogP3.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,10bR)-8-(3-acetylphenyl)-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67167266
(3aR,10bS)-8-[3-(2-hydroxyethyl)phenyl]-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
CID 66820987
(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
2-methyl-8-(3-propan-2-ylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67166991
(3aS)-2-methyl-8-(4-propan-2-ylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67470933
[3-(2-methyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-8-yl)phenyl]methanesulfinate
CID 137351469
5-(3-acetylphenyl)-3,3-dimethyl-2H-inden-1-one
CID 69039120
but-2-enedioic acid;2-methyl-3,3a,4,9b-tetrahydro-1H-benzo[e]isoindol-5-one
CID 70212155
(3aS,10bS)-2-methyl-8-(2-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821129
1-azulen-2-ylethanone
CID 15255141
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
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,10bR)-8-(3-acetylphenyl)-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aS,10bR)-8-(3-acetylphenyl)-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one (CID 66821396) is (3aS,10bR)-8-(3-acetylphenyl)-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aS,10bR)-8-(3-acetylphenyl)-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aS,10bR)-8-(3-acetylphenyl)-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one is CC(=O)c1cccc(-c2ccc3c(c2)C(=O)N(C)C[C@@H]2CN(C)C[C@@H]32)c1.
What is the InChIKey of (3aS,10bR)-8-(3-acetylphenyl)-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is IYJBQBHPEWEGRB-GHTZIAJQSA-N. The full InChI is InChI=1S/C22H24N2O2/c1-14(25)15-5-4-6-16(9-15)17-7-8-19-20(10-17)22(26)24(3)12-18-11-23(2)13-21(18)19/h4-10,18,21H,11-13H2,1-3H3/t18-,21+/m0/s1.
What are the key properties of (3aS,10bR)-8-(3-acetylphenyl)-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one?
(3aS,10bR)-8-(3-acetylphenyl)-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 348.45 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bR)-8-(3-acetylphenyl)-2,5-dimethyl-3,3a,4,10b-tetrahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 66821396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).