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

C22H26N2O — CID 67470933

IUPAC(3aS)-2-methyl-8-(4-propan-2-ylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCC(C)c1ccc(-c2ccc3c(c2)C(=O)NC[C@H]2CN(C)CC32)cc1
InChIInChI=1S/C22H26N2O/c1-14(2)15-4-6-16(7-5-15)17-8-9-19-20(10-17)22(25)23-11-18-12-24(3)13-21(18)19/h4-10,14,18,21H,11-13H2,1-3H3,(H,23,25)/t18-,21?/m0/s1
InChIKeyAKWCEMUUOIPCGD-YMXDCFFPSA-N
MW334.46 g/mol
LogP3.87
Rot. Bonds2

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

(3aS)-2-methyl-8-(4-propan-2-ylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 67470933) has the molecular formula C22H26N2O and a molecular weight of 334.46 g/mol. Its IUPAC name is (3aS)-2-methyl-8-(4-propan-2-ylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aS)-2-methyl-8-(4-propan-2-ylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID67470933
Molecular FormulaC22H26N2O
Molecular Weight334.46 g/mol
Exact Mass334.20
IUPAC Name(3aS)-2-methyl-8-(4-propan-2-ylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCC(C)c1ccc(-c2ccc3c(c2)C(=O)NC[C@H]2CN(C)CC32)cc1
InChIInChI=1S/C22H26N2O/c1-14(2)15-4-6-16(7-5-15)17-8-9-19-20(10-17)22(25)23-11-18-12-24(3)13-21(18)19/h4-10,14,18,21H,11-13H2,1-3H3,(H,23,25)/t18-,21?/m0/s1
InChIKeyAKWCEMUUOIPCGD-YMXDCFFPSA-N
XLogP3.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3aS)-2-methyl-8-(4-propan-2-ylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one with MolForge

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Related Compounds

2-methyl-8-(3-propan-2-ylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67166991
(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
(3aS,10bS)-8-(3-chloro-4-methoxyphenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67166519
(3aR,10bR)-2-methyl-8-[4-(trifluoromethoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 54673835
(3aR,10bR)-8-(3-chloro-1H-pyrrol-2-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67167919
2-methyl-8-[3-(2-methylpropoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67470314
(3aS,10bS)-2-methyl-8-(2-methylpropyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821123
(3aR,10bR)-8-(2,3-dihydro-1-benzofuran-5-yl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67167347
(3aS,10bS)-2-methyl-8-(2-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821129
(3aS,10bS)-2-methyl-8-(2-methylpropoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821201
(3aR,10bR)-8-cyclopentyl-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821245
(3aR,10bR)-8-(2-cyclopropylethenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 123772704

Frequently Asked Questions

What is the IUPAC name of (3aS)-2-methyl-8-(4-propan-2-ylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aS)-2-methyl-8-(4-propan-2-ylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 67470933) is (3aS)-2-methyl-8-(4-propan-2-ylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aS)-2-methyl-8-(4-propan-2-ylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aS)-2-methyl-8-(4-propan-2-ylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is CC(C)c1ccc(-c2ccc3c(c2)C(=O)NC[C@H]2CN(C)CC32)cc1.
What is the InChIKey of (3aS)-2-methyl-8-(4-propan-2-ylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is AKWCEMUUOIPCGD-YMXDCFFPSA-N. The full InChI is InChI=1S/C22H26N2O/c1-14(2)15-4-6-16(7-5-15)17-8-9-19-20(10-17)22(25)23-11-18-12-24(3)13-21(18)19/h4-10,14,18,21H,11-13H2,1-3H3,(H,23,25)/t18-,21?/m0/s1.
What are the key properties of (3aS)-2-methyl-8-(4-propan-2-ylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
(3aS)-2-methyl-8-(4-propan-2-ylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 334.46 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-2-methyl-8-(4-propan-2-ylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 67470933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).