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

C17H24N2O2 — CID 66821201

IUPAC(3aS,10bS)-2-methyl-8-(2-methylpropoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCC(C)COc1ccc2c(c1)C(=O)NC[C@H]1CN(C)C[C@H]21
InChIInChI=1S/C17H24N2O2/c1-11(2)10-21-13-4-5-14-15(6-13)17(20)18-7-12-8-19(3)9-16(12)14/h4-6,11-12,16H,7-10H2,1-3H3,(H,18,20)/t12-,16-/m0/s1
InChIKeySNLNWDLQGCJBCE-LRDDRELGSA-N
MW288.39 g/mol
LogP2.11
Rot. Bonds3

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

(3aS,10bS)-2-methyl-8-(2-methylpropoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 66821201) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (3aS,10bS)-2-methyl-8-(2-methylpropoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aS,10bS)-2-methyl-8-(2-methylpropoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID66821201
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(3aS,10bS)-2-methyl-8-(2-methylpropoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCC(C)COc1ccc2c(c1)C(=O)NC[C@H]1CN(C)C[C@H]21
InChIInChI=1S/C17H24N2O2/c1-11(2)10-21-13-4-5-14-15(6-13)17(20)18-7-12-8-19(3)9-16(12)14/h4-6,11-12,16H,7-10H2,1-3H3,(H,18,20)/t12-,16-/m0/s1
InChIKeySNLNWDLQGCJBCE-LRDDRELGSA-N
XLogP2.11
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,10bS)-2-methyl-8-(2-methylpropoxy)-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-(2-methylpropoxy)phenyl]-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67470314
(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-methylpropyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821123
(3aS)-2-methyl-8-(4-propan-2-ylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67470933
2-methyl-8-(3-propan-2-ylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 67166991
(3aR,10bR)-8-cyclopentyl-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821245
(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)-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,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-methyl-8-(2-methylsulfonylphenyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
CID 66821129
(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)-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 (3aS,10bS)-2-methyl-8-(2-methylpropoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aS,10bS)-2-methyl-8-(2-methylpropoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 66821201) is (3aS,10bS)-2-methyl-8-(2-methylpropoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aS,10bS)-2-methyl-8-(2-methylpropoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aS,10bS)-2-methyl-8-(2-methylpropoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is CC(C)COc1ccc2c(c1)C(=O)NC[C@H]1CN(C)C[C@H]21.
What is the InChIKey of (3aS,10bS)-2-methyl-8-(2-methylpropoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is SNLNWDLQGCJBCE-LRDDRELGSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-11(2)10-21-13-4-5-14-15(6-13)17(20)18-7-12-8-19(3)9-16(12)14/h4-6,11-12,16H,7-10H2,1-3H3,(H,18,20)/t12-,16-/m0/s1.
What are the key properties of (3aS,10bS)-2-methyl-8-(2-methylpropoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
(3aS,10bS)-2-methyl-8-(2-methylpropoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 288.39 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-2-methyl-8-(2-methylpropoxy)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 66821201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).