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

C20H21ClN2O2 — CID 42366762

IUPAC4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one
SMILESO=C(Cc1cccc(Cl)c1)N1CCC(=O)N(Cc2ccccc2)CC1
InChIInChI=1S/C20H21ClN2O2/c21-18-8-4-7-17(13-18)14-20(25)22-10-9-19(24)23(12-11-22)15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2
InChIKeyQFVZVUASOJROOF-UHFFFAOYSA-N
MW356.85 g/mol
LogP3.14
Rot. Bonds4

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

4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one (PubChem CID 42366762) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is 4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one
PubChem CID42366762
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC Name4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one
SMILESO=C(Cc1cccc(Cl)c1)N1CCC(=O)N(Cc2ccccc2)CC1
InChIInChI=1S/C20H21ClN2O2/c21-18-8-4-7-17(13-18)14-20(25)22-10-9-19(24)23(12-11-22)15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2
InChIKeyQFVZVUASOJROOF-UHFFFAOYSA-N
XLogP3.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-benzoyl-1,4-diazepan-1-yl)-2-(3-chlorophenyl)ethanone
CID 110798191
4-[2-(3-chlorophenyl)acetyl]-1-phenylpiperazin-2-one
CID 110708429
1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 42275769
2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]acetonitrile
CID 63336887
4-(cyclopropylmethyl)-1-(2-phenylacetyl)-1,4-diazepan-5-one
CID 29184258
4-[2-(3-chlorophenyl)acetyl]piperazine-1-sulfonamide
CID 62505497
4-[2-(3,5-dichlorophenyl)acetyl]-1-[(3-fluorophenyl)methyl]piperazin-2-one
CID 166358962
3-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-1-(2-phenylethyl)pyrrolidin-2-one
CID 91926029
2-[4-[(3-chlorophenyl)methyl]-3-oxopiperazin-1-yl]acetic acid
CID 119163573
1-[2-(3-chlorophenyl)acetyl]piperidine-4-carboxamide
CID 95211420
2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]propanamide
CID 110750504
2-[4-[2-(3-chlorophenyl)acetyl]piperazin-1-yl]-N'-hydroxyethanimidamide
CID 77011840

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one?
The IUPAC name of 4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one (CID 42366762) is 4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one.
What is the SMILES notation for 4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one?
The canonical SMILES for 4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one is O=C(Cc1cccc(Cl)c1)N1CCC(=O)N(Cc2ccccc2)CC1.
What is the InChIKey of 4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one?
The InChIKey is QFVZVUASOJROOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c21-18-8-4-7-17(13-18)14-20(25)22-10-9-19(24)23(12-11-22)15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2.
What are the key properties of 4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one?
4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one has a molecular weight of 356.85 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one is sourced from PubChem (CID 42366762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).