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

C17H24N2O — CID 66821123

IUPAC(3aS,10bS)-2-methyl-8-(2-methylpropyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCC(C)Cc1ccc2c(c1)C(=O)NC[C@H]1CN(C)C[C@H]21
InChIInChI=1S/C17H24N2O/c1-11(2)6-12-4-5-14-15(7-12)17(20)18-8-13-9-19(3)10-16(13)14/h4-5,7,11,13,16H,6,8-10H2,1-3H3,(H,18,20)/t13-,16-/m0/s1
InChIKeyDLSAPDNCCDJKMZ-BBRMVZONSA-N
MW272.39 g/mol
LogP2.27
Rot. Bonds2

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

(3aS,10bS)-2-methyl-8-(2-methylpropyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 66821123) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (3aS,10bS)-2-methyl-8-(2-methylpropyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aS,10bS)-2-methyl-8-(2-methylpropyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID66821123
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(3aS,10bS)-2-methyl-8-(2-methylpropyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCC(C)Cc1ccc2c(c1)C(=O)NC[C@H]1CN(C)C[C@H]21
InChIInChI=1S/C17H24N2O/c1-11(2)6-12-4-5-14-15(7-12)17(20)18-8-13-9-19(3)10-16(13)14/h4-5,7,11,13,16H,6,8-10H2,1-3H3,(H,18,20)/t13-,16-/m0/s1
InChIKeyDLSAPDNCCDJKMZ-BBRMVZONSA-N
XLogP2.27
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-2-methyl-8-(2-methylpropyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aS,10bS)-2-methyl-8-(2-methylpropyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 66821123) is (3aS,10bS)-2-methyl-8-(2-methylpropyl)-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-methylpropyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aS,10bS)-2-methyl-8-(2-methylpropyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is CC(C)Cc1ccc2c(c1)C(=O)NC[C@H]1CN(C)C[C@H]21.
What is the InChIKey of (3aS,10bS)-2-methyl-8-(2-methylpropyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is DLSAPDNCCDJKMZ-BBRMVZONSA-N. The full InChI is InChI=1S/C17H24N2O/c1-11(2)6-12-4-5-14-15(7-12)17(20)18-8-13-9-19(3)10-16(13)14/h4-5,7,11,13,16H,6,8-10H2,1-3H3,(H,18,20)/t13-,16-/m0/s1.
What are the key properties of (3aS,10bS)-2-methyl-8-(2-methylpropyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
(3aS,10bS)-2-methyl-8-(2-methylpropyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 272.39 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-2-methyl-8-(2-methylpropyl)-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 66821123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).