1-[(3R)-3-(4-chlorophenyl)azepan-1-yl]-2-methoxyethanone

C15H20ClNO2 — CID 99876674

IUPAC1-[(3R)-3-(4-chlorophenyl)azepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCC[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H20ClNO2/c1-19-11-15(18)17-9-3-2-4-13(10-17)12-5-7-14(16)8-6-12/h5-8,13H,2-4,9-11H2,1H3/t13-/m0/s1
InChIKeyLBVRDTUUFDKKGA-ZDUSSCGKSA-N
MW281.78 g/mol
LogP3.08
Rot. Bonds3

About 1-[(3R)-3-(4-chlorophenyl)azepan-1-yl]-2-methoxyethanone

1-[(3R)-3-(4-chlorophenyl)azepan-1-yl]-2-methoxyethanone (PubChem CID 99876674) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 1-[(3R)-3-(4-chlorophenyl)azepan-1-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[(3R)-3-(4-chlorophenyl)azepan-1-yl]-2-methoxyethanone
PubChem CID99876674
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name1-[(3R)-3-(4-chlorophenyl)azepan-1-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CCCC[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C15H20ClNO2/c1-19-11-15(18)17-9-3-2-4-13(10-17)12-5-7-14(16)8-6-12/h5-8,13H,2-4,9-11H2,1H3/t13-/m0/s1
InChIKeyLBVRDTUUFDKKGA-ZDUSSCGKSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(4-chlorophenyl)azepan-1-yl]-2-methoxyethanone?
The IUPAC name of 1-[(3R)-3-(4-chlorophenyl)azepan-1-yl]-2-methoxyethanone (CID 99876674) is 1-[(3R)-3-(4-chlorophenyl)azepan-1-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[(3R)-3-(4-chlorophenyl)azepan-1-yl]-2-methoxyethanone?
The canonical SMILES for 1-[(3R)-3-(4-chlorophenyl)azepan-1-yl]-2-methoxyethanone is COCC(=O)N1CCCC[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[(3R)-3-(4-chlorophenyl)azepan-1-yl]-2-methoxyethanone?
The InChIKey is LBVRDTUUFDKKGA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-19-11-15(18)17-9-3-2-4-13(10-17)12-5-7-14(16)8-6-12/h5-8,13H,2-4,9-11H2,1H3/t13-/m0/s1.
What are the key properties of 1-[(3R)-3-(4-chlorophenyl)azepan-1-yl]-2-methoxyethanone?
1-[(3R)-3-(4-chlorophenyl)azepan-1-yl]-2-methoxyethanone has a molecular weight of 281.78 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(4-chlorophenyl)azepan-1-yl]-2-methoxyethanone is sourced from PubChem (CID 99876674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).