(5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone

C20H21Cl2NO2 — CID 121146503

IUPAC(5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H21Cl2NO2/c1-25-19-10-9-17(22)12-18(19)20(24)23-11-3-2-4-15(13-23)14-5-7-16(21)8-6-14/h5-10,12,15H,2-4,11,13H2,1H3
InChIKeyPMFBTQMOFNZOCL-UHFFFAOYSA-N
MW378.30 g/mol
LogP5.41
Rot. Bonds3

About (5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone

(5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone (PubChem CID 121146503) has the molecular formula C20H21Cl2NO2 and a molecular weight of 378.30 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
PubChem CID121146503
Molecular FormulaC20H21Cl2NO2
Molecular Weight378.30 g/mol
Exact Mass377.09
IUPAC Name(5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCCC(c2ccc(Cl)cc2)C1
InChIInChI=1S/C20H21Cl2NO2/c1-25-19-10-9-17(22)12-18(19)20(24)23-11-3-2-4-15(13-23)14-5-7-16(21)8-6-14/h5-10,12,15H,2-4,11,13H2,1H3
InChIKeyPMFBTQMOFNZOCL-UHFFFAOYSA-N
XLogP5.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.30
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 121146976
[3-(4-chlorophenyl)azepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 121146575
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone
CID 121146499
(3-aminopiperidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 119380845
1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
(3R)-1-(5-chloro-2-methoxybenzoyl)-N-methylpiperidine-3-carboxamide
CID 156560476
[3-(4-chlorophenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146469
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 35288880
1-(5-chloro-2-methoxybenzoyl)piperidine-4-carboxamide
CID 2473565
(5-chloro-2-methoxyphenyl)-(3,5-dimethylpiperidin-1-yl)methanone
CID 2904490
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-difluorophenyl)methanone
CID 121146583
[3-(4-chlorophenyl)azepan-1-yl]-(3,5-dimethylphenyl)methanone
CID 121146472

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone?
The IUPAC name of (5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone (CID 121146503) is (5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone is COc1ccc(Cl)cc1C(=O)N1CCCCC(c2ccc(Cl)cc2)C1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone?
The InChIKey is PMFBTQMOFNZOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO2/c1-25-19-10-9-17(22)12-18(19)20(24)23-11-3-2-4-15(13-23)14-5-7-16(21)8-6-14/h5-10,12,15H,2-4,11,13H2,1H3.
What are the key properties of (5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone?
(5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone has a molecular weight of 378.30 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone is sourced from PubChem (CID 121146503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).