1-[3-(2-chlorophenyl)-3-phenylpropanoyl]-1,4-diazepan-5-one

C20H21ClN2O2 — CID 45228203

IUPAC1-[3-(2-chlorophenyl)-3-phenylpropanoyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)CC(c2ccccc2)c2ccccc2Cl)CCN1
InChIInChI=1S/C20H21ClN2O2/c21-18-9-5-4-8-16(18)17(15-6-2-1-3-7-15)14-20(25)23-12-10-19(24)22-11-13-23/h1-9,17H,10-14H2,(H,22,24)
InChIKeyWNHNCGXHDHDMNC-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.21
Rot. Bonds4

About 1-[3-(2-chlorophenyl)-3-phenylpropanoyl]-1,4-diazepan-5-one

1-[3-(2-chlorophenyl)-3-phenylpropanoyl]-1,4-diazepan-5-one (PubChem CID 45228203) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 1-[3-(2-chlorophenyl)-3-phenylpropanoyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[3-(2-chlorophenyl)-3-phenylpropanoyl]-1,4-diazepan-5-one
PubChem CID45228203
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name1-[3-(2-chlorophenyl)-3-phenylpropanoyl]-1,4-diazepan-5-one
SMILESO=C1CCN(C(=O)CC(c2ccccc2)c2ccccc2Cl)CCN1
InChIInChI=1S/C20H21ClN2O2/c21-18-9-5-4-8-16(18)17(15-6-2-1-3-7-15)14-20(25)23-12-10-19(24)22-11-13-23/h1-9,17H,10-14H2,(H,22,24)
InChIKeyWNHNCGXHDHDMNC-UHFFFAOYSA-N
XLogP3.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3,3-bis(4-chlorophenyl)propanoyl]piperazin-2-one;4-(3,3-diphenylpropanoyl)piperazin-2-one
CID 158029999
1-[3-(2-chlorophenyl)-3-phenylpropanoyl]piperidine-4-carboxamide
CID 45204131
1-[4-[(2-chlorophenyl)-phenylmethyl]piperazin-1-yl]-3,3-diphenylpropan-1-one
CID 10005964
1-(2-anilinoacetyl)-1,4-diazepan-5-one
CID 63004979
(3R)-3-(2-hydroxyphenyl)-1-[4-[(3R)-3-(2-hydroxyphenyl)-3-phenylpropanoyl]piperazin-1-yl]-3-phenylpropan-1-one
CID 98044350
1-[2-(2-fluorophenyl)sulfanylacetyl]-1,4-diazepan-5-one
CID 62045555
(3R)-3-(2-fluorophenyl)-3-phenyl-1-pyrrolidin-1-ylpropan-1-one
CID 26392913
1-[2-(4-phenylphenyl)acetyl]-1,4-diazepan-5-one
CID 71943621
1-(2-benzylsulfanylacetyl)-1,4-diazepan-5-one
CID 55154739
(3R)-3-(2-chlorophenyl)-3-phenyl-N-(2-piperazin-1-ylethyl)propanamide
CID 97283785
1-[3-(benzenesulfonyl)propanoyl]-1,4-diazepan-5-one
CID 62045405
N-[(1S)-1,2-diphenylethyl]-5-oxo-1,4-diazepane-1-carboxamide
CID 95306843

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chlorophenyl)-3-phenylpropanoyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[3-(2-chlorophenyl)-3-phenylpropanoyl]-1,4-diazepan-5-one (CID 45228203) is 1-[3-(2-chlorophenyl)-3-phenylpropanoyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[3-(2-chlorophenyl)-3-phenylpropanoyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[3-(2-chlorophenyl)-3-phenylpropanoyl]-1,4-diazepan-5-one is O=C1CCN(C(=O)CC(c2ccccc2)c2ccccc2Cl)CCN1.
What is the InChIKey of 1-[3-(2-chlorophenyl)-3-phenylpropanoyl]-1,4-diazepan-5-one?
The InChIKey is WNHNCGXHDHDMNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c21-18-9-5-4-8-16(18)17(15-6-2-1-3-7-15)14-20(25)23-12-10-19(24)22-11-13-23/h1-9,17H,10-14H2,(H,22,24).
What are the key properties of 1-[3-(2-chlorophenyl)-3-phenylpropanoyl]-1,4-diazepan-5-one?
1-[3-(2-chlorophenyl)-3-phenylpropanoyl]-1,4-diazepan-5-one has a molecular weight of 356.85 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenyl)-3-phenylpropanoyl]-1,4-diazepan-5-one is sourced from PubChem (CID 45228203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).