1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one

C23H25ClN2O2 — CID 42275381

IUPAC1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one
SMILESCc1cccc(CN2CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)CCC2=O)c1
InChIInChI=1S/C23H25ClN2O2/c1-17-3-2-4-18(15-17)16-26-14-13-25(12-9-21(26)27)22(28)23(10-11-23)19-5-7-20(24)8-6-19/h2-8,15H,9-14,16H2,1H3
InChIKeyMGPRPLOUWADHIZ-UHFFFAOYSA-N
MW396.92 g/mol
LogP3.94
Rot. Bonds4

About 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one

1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 42275381) has the molecular formula C23H25ClN2O2 and a molecular weight of 396.92 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one
PubChem CID42275381
Molecular FormulaC23H25ClN2O2
Molecular Weight396.92 g/mol
Exact Mass396.16
IUPAC Name1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one
SMILESCc1cccc(CN2CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)CCC2=O)c1
InChIInChI=1S/C23H25ClN2O2/c1-17-3-2-4-18(15-17)16-26-14-13-25(12-9-21(26)27)22(28)23(10-11-23)19-5-7-20(24)8-6-19/h2-8,15H,9-14,16H2,1H3
InChIKeyMGPRPLOUWADHIZ-UHFFFAOYSA-N
XLogP3.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.92
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-ethyl-1,4-diazepan-5-one
CID 26274840
4-[2-(4-chlorophenyl)-2-hydroxyacetyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 70782108
4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one
CID 42366762
1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 42275769
4-[(2R)-2-hydroxypropanoyl]-1-[(3-methylphenyl)methyl]piperazin-2-one
CID 95870160
1-[[4-[4-[(3-methylphenyl)methyl]piperazine-1-carbonyl]phenyl]methyl]pyrrolidin-2-one
CID 32759097
[1-(3-methylphenyl)cyclopropyl]-[4-(pyridin-3-ylmethyl)piperazin-1-yl]methanone
CID 56818478
1-[(3-methylphenyl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 38387385
[1-(4-chlorophenyl)cyclobutyl]-(4-methylpiperazin-1-yl)methanone
CID 134016732
1-[1-(3-methylphenyl)cyclopropanecarbonyl]-4-phenylpiperidine-4-carboxylic acid
CID 119168328
[1-(4-chlorophenyl)cyclopropyl]-piperazin-1-ylmethanone
CID 50742286
(5R)-5-[3-[4-[(3-methylphenyl)methyl]-3-oxopiperazin-1-yl]-3-oxopropyl]imidazolidine-2,4-dione
CID 97118518

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one (CID 42275381) is 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one is Cc1cccc(CN2CCN(C(=O)C3(c4ccc(Cl)cc4)CC3)CCC2=O)c1.
What is the InChIKey of 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is MGPRPLOUWADHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O2/c1-17-3-2-4-18(15-17)16-26-14-13-25(12-9-21(26)27)22(28)23(10-11-23)19-5-7-20(24)8-6-19/h2-8,15H,9-14,16H2,1H3.
What are the key properties of 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one?
1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 396.92 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-[(3-methylphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 42275381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).