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

C23H28N2O2 — CID 67470314

IUPAC2-methyl-8-[3-(2-methylpropoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCC(C)COc1cccc(-c2ccc3c(c2)C(=O)NCC2CN(C)CC32)c1
InChIInChI=1S/C23H28N2O2/c1-15(2)14-27-19-6-4-5-16(9-19)17-7-8-20-21(10-17)23(26)24-11-18-12-25(3)13-22(18)20/h4-10,15,18,22H,11-14H2,1-3H3,(H,24,26)
InChIKeyFTKCIFSJRUIORV-UHFFFAOYSA-N
MW364.49 g/mol
LogP3.78
Rot. Bonds4

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

2-methyl-8-[3-(2-methylpropoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 67470314) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 2-methyl-8-[3-(2-methylpropoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name2-methyl-8-[3-(2-methylpropoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID67470314
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC Name2-methyl-8-[3-(2-methylpropoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCC(C)COc1cccc(-c2ccc3c(c2)C(=O)NCC2CN(C)CC32)c1
InChIInChI=1S/C23H28N2O2/c1-15(2)14-27-19-6-4-5-16(9-19)17-7-8-20-21(10-17)23(26)24-11-18-12-25(3)13-22(18)20/h4-10,15,18,22H,11-14H2,1-3H3,(H,24,26)
InChIKeyFTKCIFSJRUIORV-UHFFFAOYSA-N
XLogP3.78
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,10bS)-2-methyl-8-(2-methylpropoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821201
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
(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
[3-(2-methyl-6-oxo-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-8-yl)phenyl]methanesulfinate
CID 137351469
(3aS,10bS)-8-methoxy-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67168448
(3aR,10bS)-8-(2-methylpropoxy)-2,3,3a,4,5,10b-hexahydro-1H-pyrrolo[3,4-d][2]benzazepin-6-one
CID 66818841
(3aS,10bS)-2-methyl-8-(2-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821129
(3aR,10bR)-8-(2-cyclopropylethenyl)-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 123772704
(3aS,10bS)-2-benzyl-8-(2-phenylethoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821325
(3aS,10bS)-9-fluoro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821054
(3aS,10bS)-7-fluoro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821378

Frequently Asked Questions

What is the IUPAC name of 2-methyl-8-[3-(2-methylpropoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of 2-methyl-8-[3-(2-methylpropoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 67470314) is 2-methyl-8-[3-(2-methylpropoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for 2-methyl-8-[3-(2-methylpropoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for 2-methyl-8-[3-(2-methylpropoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is CC(C)COc1cccc(-c2ccc3c(c2)C(=O)NCC2CN(C)CC32)c1.
What is the InChIKey of 2-methyl-8-[3-(2-methylpropoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is FTKCIFSJRUIORV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-15(2)14-27-19-6-4-5-16(9-19)17-7-8-20-21(10-17)23(26)24-11-18-12-25(3)13-22(18)20/h4-10,15,18,22H,11-14H2,1-3H3,(H,24,26).
What are the key properties of 2-methyl-8-[3-(2-methylpropoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
2-methyl-8-[3-(2-methylpropoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 364.49 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-8-[3-(2-methylpropoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 67470314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).