(3aS,10bS)-9-fluoro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

C13H15FN2O — CID 66821054

IUPAC(3aS,10bS)-9-fluoro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCN1C[C@@H]2CNC(=O)c3ccc(F)cc3[C@H]2C1
InChIInChI=1S/C13H15FN2O/c1-16-6-8-5-15-13(17)10-3-2-9(14)4-11(10)12(8)7-16/h2-4,8,12H,5-7H2,1H3,(H,15,17)/t8-,12-/m0/s1
InChIKeyVWNGHLXZACVIFC-UFBFGSQYSA-N
MW234.27 g/mol
LogP1.21
Rot. Bonds

About (3aS,10bS)-9-fluoro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one

(3aS,10bS)-9-fluoro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (PubChem CID 66821054) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is (3aS,10bS)-9-fluoro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.

Molecular Properties

Compound Name(3aS,10bS)-9-fluoro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
PubChem CID66821054
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name(3aS,10bS)-9-fluoro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one
SMILESCN1C[C@@H]2CNC(=O)c3ccc(F)cc3[C@H]2C1
InChIInChI=1S/C13H15FN2O/c1-16-6-8-5-15-13(17)10-3-2-9(14)4-11(10)12(8)7-16/h2-4,8,12H,5-7H2,1H3,(H,15,17)/t8-,12-/m0/s1
InChIKeyVWNGHLXZACVIFC-UFBFGSQYSA-N
XLogP1.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,10bS)-9-fluoro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The IUPAC name of (3aS,10bS)-9-fluoro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one (CID 66821054) is (3aS,10bS)-9-fluoro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one.
What is the SMILES notation for (3aS,10bS)-9-fluoro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The canonical SMILES for (3aS,10bS)-9-fluoro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is CN1C[C@@H]2CNC(=O)c3ccc(F)cc3[C@H]2C1.
What is the InChIKey of (3aS,10bS)-9-fluoro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
The InChIKey is VWNGHLXZACVIFC-UFBFGSQYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-16-6-8-5-15-13(17)10-3-2-9(14)4-11(10)12(8)7-16/h2-4,8,12H,5-7H2,1H3,(H,15,17)/t8-,12-/m0/s1.
What are the key properties of (3aS,10bS)-9-fluoro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one?
(3aS,10bS)-9-fluoro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one has a molecular weight of 234.27 g/mol, XLogP of 1.21, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bS)-9-fluoro-2-methyl-1,3,3a,4,5,10b-hexahydropyrrolo[3,4-d][2]benzazepin-6-one is sourced from PubChem (CID 66821054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).