(2R)-2-[(2S)-1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]azepan-2-yl]cyclohexan-1-one

C22H27F2NO2 — CID 124777368

IUPAC(2R)-2-[(2S)-1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]azepan-2-yl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1[C@@H]1CCCCCN1C(=O)[C@@H]1C[C@@H]1c1cccc(F)c1F
InChIInChI=1S/C22H27F2NO2/c23-18-9-6-8-14(21(18)24)16-13-17(16)22(27)25-12-5-1-2-10-19(25)15-7-3-4-11-20(15)26/h6,8-9,15-17,19H,1-5,7,10-13H2/t15-,16-,17-,19+/m1/s1
InChIKeyJXDAYTOYPPGWCQ-MTNOOBJLSA-N
MW375.46 g/mol
LogP4.60
Rot. Bonds3

About (2R)-2-[(2S)-1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]azepan-2-yl]cyclohexan-1-one

(2R)-2-[(2S)-1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]azepan-2-yl]cyclohexan-1-one (PubChem CID 124777368) has the molecular formula C22H27F2NO2 and a molecular weight of 375.46 g/mol. Its IUPAC name is (2R)-2-[(2S)-1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]azepan-2-yl]cyclohexan-1-one.

Molecular Properties

Compound Name(2R)-2-[(2S)-1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]azepan-2-yl]cyclohexan-1-one
PubChem CID124777368
Molecular FormulaC22H27F2NO2
Molecular Weight375.46 g/mol
Exact Mass375.20
IUPAC Name(2R)-2-[(2S)-1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]azepan-2-yl]cyclohexan-1-one
SMILESO=C1CCCC[C@@H]1[C@@H]1CCCCCN1C(=O)[C@@H]1C[C@@H]1c1cccc(F)c1F
InChIInChI=1S/C22H27F2NO2/c23-18-9-6-8-14(21(18)24)16-13-17(16)22(27)25-12-5-1-2-10-19(25)15-7-3-4-11-20(15)26/h6,8-9,15-17,19H,1-5,7,10-13H2/t15-,16-,17-,19+/m1/s1
InChIKeyJXDAYTOYPPGWCQ-MTNOOBJLSA-N
XLogP4.60
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.46
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (2R)-2-[(2S)-1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]azepan-2-yl]cyclohexan-1-one 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 (2R)-2-[(2S)-1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]azepan-2-yl]cyclohexan-1-one?
The IUPAC name of (2R)-2-[(2S)-1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]azepan-2-yl]cyclohexan-1-one (CID 124777368) is (2R)-2-[(2S)-1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]azepan-2-yl]cyclohexan-1-one.
What is the SMILES notation for (2R)-2-[(2S)-1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]azepan-2-yl]cyclohexan-1-one?
The canonical SMILES for (2R)-2-[(2S)-1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]azepan-2-yl]cyclohexan-1-one is O=C1CCCC[C@@H]1[C@@H]1CCCCCN1C(=O)[C@@H]1C[C@@H]1c1cccc(F)c1F.
What is the InChIKey of (2R)-2-[(2S)-1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]azepan-2-yl]cyclohexan-1-one?
The InChIKey is JXDAYTOYPPGWCQ-MTNOOBJLSA-N. The full InChI is InChI=1S/C22H27F2NO2/c23-18-9-6-8-14(21(18)24)16-13-17(16)22(27)25-12-5-1-2-10-19(25)15-7-3-4-11-20(15)26/h6,8-9,15-17,19H,1-5,7,10-13H2/t15-,16-,17-,19+/m1/s1.
What are the key properties of (2R)-2-[(2S)-1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]azepan-2-yl]cyclohexan-1-one?
(2R)-2-[(2S)-1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]azepan-2-yl]cyclohexan-1-one has a molecular weight of 375.46 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(2S)-1-[(1R,2S)-2-(2,3-difluorophenyl)cyclopropanecarbonyl]azepan-2-yl]cyclohexan-1-one is sourced from PubChem (CID 124777368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).