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

C21H24ClNO3 — CID 121146976

IUPAC(5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc(C2CCCCN(C(=O)c3cc(Cl)ccc3OC)C2)cc1
InChIInChI=1S/C21H24ClNO3/c1-25-18-9-6-15(7-10-18)16-5-3-4-12-23(14-16)21(24)19-13-17(22)8-11-20(19)26-2/h6-11,13,16H,3-5,12,14H2,1-2H3
InChIKeyQXKYJJYTOWXCMR-UHFFFAOYSA-N
MW373.88 g/mol
LogP4.77
Rot. Bonds4

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

(5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone (PubChem CID 121146976) has the molecular formula C21H24ClNO3 and a molecular weight of 373.88 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone
PubChem CID121146976
Molecular FormulaC21H24ClNO3
Molecular Weight373.88 g/mol
Exact Mass373.14
IUPAC Name(5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone
SMILESCOc1ccc(C2CCCCN(C(=O)c3cc(Cl)ccc3OC)C2)cc1
InChIInChI=1S/C21H24ClNO3/c1-25-18-9-6-15(7-10-18)16-5-3-4-12-23(14-16)21(24)19-13-17(22)8-11-20(19)26-2/h6-11,13,16H,3-5,12,14H2,1-2H3
InChIKeyQXKYJJYTOWXCMR-UHFFFAOYSA-N
XLogP4.77
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.88
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone with MolForge

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Related Compounds

(5-chloro-2-methoxyphenyl)-[3-(4-chlorophenyl)azepan-1-yl]methanone
CID 121146503
(3-aminopiperidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 119380845
[3-(4-methoxyphenyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 121146942
[3-(4-chlorophenyl)azepan-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone
CID 121146575
1-(5-chloro-2-methoxybenzoyl)pyrrolidine-3-carboxylic acid
CID 55151545
[3-(4-methoxyphenyl)azepan-1-yl]-(4-methylphenyl)methanone
CID 121146944
(3R)-1-(5-chloro-2-methoxybenzoyl)-N-methylpiperidine-3-carboxamide
CID 156560476
[3-(4-chlorophenyl)azepan-1-yl]-(2,4-dichlorophenyl)methanone
CID 121146499
[3-(4-methoxyphenyl)azepan-1-yl]-naphthalen-2-ylmethanone
CID 121146989
(2,5-dimethoxyphenyl)-[(3S)-3-pyrrolidin-1-ylazepan-1-yl]methanone
CID 95616152
[1-(5-chloro-2-methoxybenzoyl)piperidin-4-yl]-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]methanone
CID 55918037
cyclopropyl-[3-(4-methoxyphenyl)azepan-1-yl]methanone
CID 73168589

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone?
The IUPAC name of (5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone (CID 121146976) is (5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone is COc1ccc(C2CCCCN(C(=O)c3cc(Cl)ccc3OC)C2)cc1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone?
The InChIKey is QXKYJJYTOWXCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO3/c1-25-18-9-6-15(7-10-18)16-5-3-4-12-23(14-16)21(24)19-13-17(22)8-11-20(19)26-2/h6-11,13,16H,3-5,12,14H2,1-2H3.
What are the key properties of (5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone?
(5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone has a molecular weight of 373.88 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-[3-(4-methoxyphenyl)azepan-1-yl]methanone is sourced from PubChem (CID 121146976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).