(3aS,10bR)-8-fluoro-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride

C13H16ClFN2O — CID 67168432

IUPAC(3aS,10bR)-8-fluoro-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride
SMILESCN1C[C@@H]2CNC[C@H]2c2ccc(F)cc2C1=O.Cl
InChIInChI=1S/C13H15FN2O.ClH/c1-16-7-8-5-15-6-12(8)10-3-2-9(14)4-11(10)13(16)17;/h2-4,8,12,15H,5-7H2,1H3;1H/t8-,12+;/m0./s1
InChIKeyIOAYTDPHSBKOOR-JIHQIIETSA-N
MW270.73 g/mol
LogP1.64
Rot. Bonds

About (3aS,10bR)-8-fluoro-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride

(3aS,10bR)-8-fluoro-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride (PubChem CID 67168432) has the molecular formula C13H16ClFN2O and a molecular weight of 270.73 g/mol. Its IUPAC name is (3aS,10bR)-8-fluoro-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride.

Molecular Properties

Compound Name(3aS,10bR)-8-fluoro-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride
PubChem CID67168432
Molecular FormulaC13H16ClFN2O
Molecular Weight270.73 g/mol
Exact Mass270.09
IUPAC Name(3aS,10bR)-8-fluoro-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride
SMILESCN1C[C@@H]2CNC[C@H]2c2ccc(F)cc2C1=O.Cl
InChIInChI=1S/C13H15FN2O.ClH/c1-16-7-8-5-15-6-12(8)10-3-2-9(14)4-11(10)13(16)17;/h2-4,8,12,15H,5-7H2,1H3;1H/t8-,12+;/m0./s1
InChIKeyIOAYTDPHSBKOOR-JIHQIIETSA-N
XLogP1.64
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.73
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3aS,10bR)-8-fluoro-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride?
The IUPAC name of (3aS,10bR)-8-fluoro-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride (CID 67168432) is (3aS,10bR)-8-fluoro-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride.
What is the SMILES notation for (3aS,10bR)-8-fluoro-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride?
The canonical SMILES for (3aS,10bR)-8-fluoro-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride is CN1C[C@@H]2CNC[C@H]2c2ccc(F)cc2C1=O.Cl.
What is the InChIKey of (3aS,10bR)-8-fluoro-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride?
The InChIKey is IOAYTDPHSBKOOR-JIHQIIETSA-N. The full InChI is InChI=1S/C13H15FN2O.ClH/c1-16-7-8-5-15-6-12(8)10-3-2-9(14)4-11(10)13(16)17;/h2-4,8,12,15H,5-7H2,1H3;1H/t8-,12+;/m0./s1.
What are the key properties of (3aS,10bR)-8-fluoro-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride?
(3aS,10bR)-8-fluoro-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride has a molecular weight of 270.73 g/mol, XLogP of 1.64, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bR)-8-fluoro-5-methyl-1,2,3,3a,4,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one;hydrochloride is sourced from PubChem (CID 67168432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).