(6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)azepan-2-one

C16H21F2NO2 — CID 143201239

IUPAC(6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)azepan-2-one
SMILESCC(C)(O)CN1C[C@H](c2cccc(F)c2F)CCCC1=O
InChIInChI=1S/C16H21F2NO2/c1-16(2,21)10-19-9-11(5-3-8-14(19)20)12-6-4-7-13(17)15(12)18/h4,6-7,11,21H,3,5,8-10H2,1-2H3/t11-/m1/s1
InChIKeyVBYRPMCEOWTFAY-LLVKDONJSA-N
MW297.34 g/mol
LogP2.83
Rot. Bonds3

About (6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)azepan-2-one

(6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)azepan-2-one (PubChem CID 143201239) has the molecular formula C16H21F2NO2 and a molecular weight of 297.34 g/mol. Its IUPAC name is (6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)azepan-2-one.

Molecular Properties

Compound Name(6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)azepan-2-one
PubChem CID143201239
Molecular FormulaC16H21F2NO2
Molecular Weight297.34 g/mol
Exact Mass297.15
IUPAC Name(6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)azepan-2-one
SMILESCC(C)(O)CN1C[C@H](c2cccc(F)c2F)CCCC1=O
InChIInChI=1S/C16H21F2NO2/c1-16(2,21)10-19-9-11(5-3-8-14(19)20)12-6-4-7-13(17)15(12)18/h4,6-7,11,21H,3,5,8-10H2,1-2H3/t11-/m1/s1
InChIKeyVBYRPMCEOWTFAY-LLVKDONJSA-N
XLogP2.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(6S)-6-(2,3-difluorophenyl)-1-(2-methylsulfanylethyl)azepan-2-one
CID 142952671
(6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)azepan-2-one
CID 143085551
tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 21114341
6-(2,3-difluorophenyl)-1-(2,2,2-trifluoroethyl)azepan-2-one;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde
CID 143562696
6-(2,3-difluorophenyl)-3-propan-2-yl-1-(2,2,2-trifluoroethyl)azepan-2-one
CID 91087112
tert-butyl-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid
CID 66939064
tert-butyl N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamate
CID 86595042
[6-(2,3-difluorophenyl)-2-oxo-1-(2,2,2-trifluoroethyl)azepan-3-yl]carbamic acid
CID 77307610
6-(2,3-difluorophenyl)azepan-2-one
CID 78018722
2-[3-(2,3-difluorophenyl)azepan-1-yl]acetamide
CID 143222297
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)-2-oxoazepan-3-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
CID 11526725
3-(2,3-difluorophenyl)-1-methylpyrrolidine
CID 67174874

Frequently Asked Questions

What is the IUPAC name of (6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)azepan-2-one?
The IUPAC name of (6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)azepan-2-one (CID 143201239) is (6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)azepan-2-one.
What is the SMILES notation for (6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)azepan-2-one?
The canonical SMILES for (6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)azepan-2-one is CC(C)(O)CN1C[C@H](c2cccc(F)c2F)CCCC1=O.
What is the InChIKey of (6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)azepan-2-one?
The InChIKey is VBYRPMCEOWTFAY-LLVKDONJSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-16(2,21)10-19-9-11(5-3-8-14(19)20)12-6-4-7-13(17)15(12)18/h4,6-7,11,21H,3,5,8-10H2,1-2H3/t11-/m1/s1.
What are the key properties of (6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)azepan-2-one?
(6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)azepan-2-one has a molecular weight of 297.34 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-(2,3-difluorophenyl)-1-(2-hydroxy-2-methylpropyl)azepan-2-one is sourced from PubChem (CID 143201239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).