(3S,5S)-3-amino-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

C11H12F2N2O — CID 130317511

IUPAC(3S,5S)-3-amino-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESC[C@H]1C[C@H](N)C(=O)Nc2c(F)cc(F)cc21
InChIInChI=1S/C11H12F2N2O/c1-5-2-9(14)11(16)15-10-7(5)3-6(12)4-8(10)13/h3-5,9H,2,14H2,1H3,(H,15,16)/t5-,9-/m0/s1
InChIKeyKLXRAZYBKQRKOE-CDUCUWFYSA-N
MW226.23 g/mol
LogP1.74
Rot. Bonds

About (3S,5S)-3-amino-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one

(3S,5S)-3-amino-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 130317511) has the molecular formula C11H12F2N2O and a molecular weight of 226.23 g/mol. Its IUPAC name is (3S,5S)-3-amino-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(3S,5S)-3-amino-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID130317511
Molecular FormulaC11H12F2N2O
Molecular Weight226.23 g/mol
Exact Mass226.09
IUPAC Name(3S,5S)-3-amino-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESC[C@H]1C[C@H](N)C(=O)Nc2c(F)cc(F)cc21
InChIInChI=1S/C11H12F2N2O/c1-5-2-9(14)11(16)15-10-7(5)3-6(12)4-8(10)13/h3-5,9H,2,14H2,1H3,(H,15,16)/t5-,9-/m0/s1
InChIKeyKLXRAZYBKQRKOE-CDUCUWFYSA-N
XLogP1.74
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-3-amino-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (3S,5S)-3-amino-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 130317511) is (3S,5S)-3-amino-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (3S,5S)-3-amino-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (3S,5S)-3-amino-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is C[C@H]1C[C@H](N)C(=O)Nc2c(F)cc(F)cc21.
What is the InChIKey of (3S,5S)-3-amino-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is KLXRAZYBKQRKOE-CDUCUWFYSA-N. The full InChI is InChI=1S/C11H12F2N2O/c1-5-2-9(14)11(16)15-10-7(5)3-6(12)4-8(10)13/h3-5,9H,2,14H2,1H3,(H,15,16)/t5-,9-/m0/s1.
What are the key properties of (3S,5S)-3-amino-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(3S,5S)-3-amino-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 226.23 g/mol, XLogP of 1.74, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-3-amino-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 130317511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).