4-(3-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one

C13H17ClN2O — CID 117023493

IUPAC4-(3-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one
SMILESCC1(C)CNCCC(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2O/c1-13(2)9-15-7-6-12(17)16(13)11-5-3-4-10(14)8-11/h3-5,8,15H,6-7,9H2,1-2H3
InChIKeyWNSOPBKKBSOAAZ-UHFFFAOYSA-N
MW252.74 g/mol
LogP2.44
Rot. Bonds1

About 4-(3-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one

4-(3-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one (PubChem CID 117023493) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-(3-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one
PubChem CID117023493
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC Name4-(3-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one
SMILESCC1(C)CNCCC(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C13H17ClN2O/c1-13(2)9-15-7-6-12(17)16(13)11-5-3-4-10(14)8-11/h3-5,8,15H,6-7,9H2,1-2H3
InChIKeyWNSOPBKKBSOAAZ-UHFFFAOYSA-N
XLogP2.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one?
The IUPAC name of 4-(3-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one (CID 117023493) is 4-(3-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one.
What is the SMILES notation for 4-(3-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one?
The canonical SMILES for 4-(3-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one is CC1(C)CNCCC(=O)N1c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one?
The InChIKey is WNSOPBKKBSOAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-13(2)9-15-7-6-12(17)16(13)11-5-3-4-10(14)8-11/h3-5,8,15H,6-7,9H2,1-2H3.
What are the key properties of 4-(3-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one?
4-(3-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one has a molecular weight of 252.74 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-3,3-dimethyl-1,4-diazepan-5-one is sourced from PubChem (CID 117023493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).