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

C11H11F2NO — CID 130317442

IUPAC(5S)-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESC[C@H]1CCC(=O)Nc2c(F)cc(F)cc21
InChIInChI=1S/C11H11F2NO/c1-6-2-3-10(15)14-11-8(6)4-7(12)5-9(11)13/h4-6H,2-3H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyVWZSHJHABXKQAP-LURJTMIESA-N
MW211.21 g/mol
LogP2.80
Rot. Bonds

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

(5S)-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (PubChem CID 130317442) has the molecular formula C11H11F2NO and a molecular weight of 211.21 g/mol. Its IUPAC name is (5S)-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.

Molecular Properties

Compound Name(5S)-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
PubChem CID130317442
Molecular FormulaC11H11F2NO
Molecular Weight211.21 g/mol
Exact Mass211.08
IUPAC Name(5S)-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one
SMILESC[C@H]1CCC(=O)Nc2c(F)cc(F)cc21
InChIInChI=1S/C11H11F2NO/c1-6-2-3-10(15)14-11-8(6)4-7(12)5-9(11)13/h4-6H,2-3H2,1H3,(H,14,15)/t6-/m0/s1
InChIKeyVWZSHJHABXKQAP-LURJTMIESA-N
XLogP2.80
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5S)-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The IUPAC name of (5S)-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one (CID 130317442) is (5S)-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one.
What is the SMILES notation for (5S)-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The canonical SMILES for (5S)-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is C[C@H]1CCC(=O)Nc2c(F)cc(F)cc21.
What is the InChIKey of (5S)-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
The InChIKey is VWZSHJHABXKQAP-LURJTMIESA-N. The full InChI is InChI=1S/C11H11F2NO/c1-6-2-3-10(15)14-11-8(6)4-7(12)5-9(11)13/h4-6H,2-3H2,1H3,(H,14,15)/t6-/m0/s1.
What are the key properties of (5S)-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one?
(5S)-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one has a molecular weight of 211.21 g/mol, XLogP of 2.80, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-7,9-difluoro-5-methyl-1,3,4,5-tetrahydro-1-benzazepin-2-one is sourced from PubChem (CID 130317442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).