4-(3-chlorobenzoyl)-1-phenyl-1,4-diazepan-2-one

C18H17ClN2O2 — CID 110873861

IUPAC4-(3-chlorobenzoyl)-1-phenyl-1,4-diazepan-2-one
SMILESO=C(c1cccc(Cl)c1)N1CCCN(c2ccccc2)C(=O)C1
InChIInChI=1S/C18H17ClN2O2/c19-15-7-4-6-14(12-15)18(23)20-10-5-11-21(17(22)13-20)16-8-2-1-3-9-16/h1-4,6-9,12H,5,10-11,13H2
InChIKeyXHFPPJMLHVZRDL-UHFFFAOYSA-N
MW328.80 g/mol
LogP3.22
Rot. Bonds2

About 4-(3-chlorobenzoyl)-1-phenyl-1,4-diazepan-2-one

4-(3-chlorobenzoyl)-1-phenyl-1,4-diazepan-2-one (PubChem CID 110873861) has the molecular formula C18H17ClN2O2 and a molecular weight of 328.80 g/mol. Its IUPAC name is 4-(3-chlorobenzoyl)-1-phenyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-(3-chlorobenzoyl)-1-phenyl-1,4-diazepan-2-one
PubChem CID110873861
Molecular FormulaC18H17ClN2O2
Molecular Weight328.80 g/mol
Exact Mass328.10
IUPAC Name4-(3-chlorobenzoyl)-1-phenyl-1,4-diazepan-2-one
SMILESO=C(c1cccc(Cl)c1)N1CCCN(c2ccccc2)C(=O)C1
InChIInChI=1S/C18H17ClN2O2/c19-15-7-4-6-14(12-15)18(23)20-10-5-11-21(17(22)13-20)16-8-2-1-3-9-16/h1-4,6-9,12H,5,10-11,13H2
InChIKeyXHFPPJMLHVZRDL-UHFFFAOYSA-N
XLogP3.22
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-(3-chlorophenyl)acetyl]-1-phenylpiperazin-2-one
CID 110708429
(3-aminophenyl)-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119747861
3-chloro-N-(5-oxo-1-phenylpyrrolidin-3-yl)benzamide
CID 16822090
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone
CID 110798191
1-(3-chlorophenyl)-4-(2-hydroxynaphthalene-1-carbonyl)piperazin-2-one
CID 70711142
1-(3-chlorophenyl)-4-(1-methylpyrrole-2-carbonyl)piperazin-2-one
CID 70775735
[3-[4-(3-chlorophenyl)piperazine-1-carbonyl]phenyl]-[4-(3-chlorophenyl)piperazin-1-yl]methanone
CID 1069884
1-(3-chlorophenyl)-4-[4-[2-hydroxyethyl(methyl)amino]benzoyl]piperazin-2-one
CID 70720509
(3-chlorophenyl)-[4-(1H-pyrrole-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808412
(3-chlorophenyl)-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808411
[4-(aminomethyl)phenyl]-[4-(3-chlorobenzoyl)-1,4-diazepan-1-yl]methanone
CID 119302772
1-(3-chlorophenyl)-4-[4-(3-methylbenzoyl)-1,4-diazepane-1-carbonyl]pyrrolidin-2-one
CID 55575327

Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorobenzoyl)-1-phenyl-1,4-diazepan-2-one?
The IUPAC name of 4-(3-chlorobenzoyl)-1-phenyl-1,4-diazepan-2-one (CID 110873861) is 4-(3-chlorobenzoyl)-1-phenyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-(3-chlorobenzoyl)-1-phenyl-1,4-diazepan-2-one?
The canonical SMILES for 4-(3-chlorobenzoyl)-1-phenyl-1,4-diazepan-2-one is O=C(c1cccc(Cl)c1)N1CCCN(c2ccccc2)C(=O)C1.
What is the InChIKey of 4-(3-chlorobenzoyl)-1-phenyl-1,4-diazepan-2-one?
The InChIKey is XHFPPJMLHVZRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O2/c19-15-7-4-6-14(12-15)18(23)20-10-5-11-21(17(22)13-20)16-8-2-1-3-9-16/h1-4,6-9,12H,5,10-11,13H2.
What are the key properties of 4-(3-chlorobenzoyl)-1-phenyl-1,4-diazepan-2-one?
4-(3-chlorobenzoyl)-1-phenyl-1,4-diazepan-2-one has a molecular weight of 328.80 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorobenzoyl)-1-phenyl-1,4-diazepan-2-one is sourced from PubChem (CID 110873861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).