[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone

C24H23ClN2O3 — CID 108546172

IUPAC[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C24H23ClN2O3/c1-30-22-11-10-18(25)16-21(22)24(29)27-13-5-12-26(14-15-27)23(28)20-9-4-7-17-6-2-3-8-19(17)20/h2-4,6-11,16H,5,12-15H2,1H3
InChIKeyUHOIXQICANTUHD-UHFFFAOYSA-N
MW422.91 g/mol
LogP4.49
Rot. Bonds3

About [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone

[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone (PubChem CID 108546172) has the molecular formula C24H23ClN2O3 and a molecular weight of 422.91 g/mol. Its IUPAC name is [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone.

Molecular Properties

Compound Name[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
PubChem CID108546172
Molecular FormulaC24H23ClN2O3
Molecular Weight422.91 g/mol
Exact Mass422.14
IUPAC Name[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone
SMILESCOc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)c2cccc3ccccc23)CC1
InChIInChI=1S/C24H23ClN2O3/c1-30-22-11-10-18(25)16-21(22)24(29)27-13-5-12-26(14-15-27)23(28)20-9-4-7-17-6-2-3-8-19(17)20/h2-4,6-11,16H,5,12-15H2,1H3
InChIKeyUHOIXQICANTUHD-UHFFFAOYSA-N
XLogP4.49
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.91
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(2-methylphenyl)methanone
CID 108546198
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(3-chlorophenyl)methanone
CID 108545174
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 110807318
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 108546179
1-[4-(5-chloro-2-methoxybenzoyl)piperazin-1-yl]butan-1-one
CID 110799983
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80666336
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-thiophen-2-ylmethanone
CID 108546186
2-(2-methoxyphenoxy)-1-[4-(naphthalene-1-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 108547210
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-(furan-2-yl)methanone
CID 110807734
methyl 4-(5-chloro-2-methoxybenzoyl)piperazine-1-carboxylate
CID 110803250
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-chlorophenyl)propan-1-one
CID 108546190
1-[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-3-(4-methylphenyl)propan-1-one
CID 108546189

Frequently Asked Questions

What is the IUPAC name of [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone?
The IUPAC name of [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone (CID 108546172) is [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone.
What is the SMILES notation for [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone?
The canonical SMILES for [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone is COc1ccc(Cl)cc1C(=O)N1CCCN(C(=O)c2cccc3ccccc23)CC1.
What is the InChIKey of [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone?
The InChIKey is UHOIXQICANTUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O3/c1-30-22-11-10-18(25)16-21(22)24(29)27-13-5-12-26(14-15-27)23(28)20-9-4-7-17-6-2-3-8-19(17)20/h2-4,6-11,16H,5,12-15H2,1H3.
What are the key properties of [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone?
[4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone has a molecular weight of 422.91 g/mol, XLogP of 4.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-chloro-2-methoxybenzoyl)-1,4-diazepan-1-yl]-naphthalen-1-ylmethanone is sourced from PubChem (CID 108546172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).