4-[2-(4-methoxyphenyl)acetyl]-1-phenyl-1,4-diazepan-2-one

C20H22N2O3 — CID 110867159

IUPAC4-[2-(4-methoxyphenyl)acetyl]-1-phenyl-1,4-diazepan-2-one
SMILESCOc1ccc(CC(=O)N2CCCN(c3ccccc3)C(=O)C2)cc1
InChIInChI=1S/C20H22N2O3/c1-25-18-10-8-16(9-11-18)14-19(23)21-12-5-13-22(20(24)15-21)17-6-3-2-4-7-17/h2-4,6-11H,5,12-15H2,1H3
InChIKeyMNDVVXHARCVUMI-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.50
Rot. Bonds4

About 4-[2-(4-methoxyphenyl)acetyl]-1-phenyl-1,4-diazepan-2-one

4-[2-(4-methoxyphenyl)acetyl]-1-phenyl-1,4-diazepan-2-one (PubChem CID 110867159) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 4-[2-(4-methoxyphenyl)acetyl]-1-phenyl-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(4-methoxyphenyl)acetyl]-1-phenyl-1,4-diazepan-2-one
PubChem CID110867159
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name4-[2-(4-methoxyphenyl)acetyl]-1-phenyl-1,4-diazepan-2-one
SMILESCOc1ccc(CC(=O)N2CCCN(c3ccccc3)C(=O)C2)cc1
InChIInChI=1S/C20H22N2O3/c1-25-18-10-8-16(9-11-18)14-19(23)21-12-5-13-22(20(24)15-21)17-6-3-2-4-7-17/h2-4,6-11H,5,12-15H2,1H3
InChIKeyMNDVVXHARCVUMI-UHFFFAOYSA-N
XLogP2.50
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(3-methoxyphenyl)acetyl]-1-phenylpiperazin-2-one
CID 110708431
(4aS,9aR)-2-[2-(4-methoxyphenyl)acetyl]-7-phenyl-1,3,4,4a,5,8,9,9a-octahydropyrido[3,4-d]azepin-6-one
CID 26742689
4-pentanoyl-1-phenyl-1,4-diazepan-2-one
CID 110873832
1-tert-butyl-4-[2-(4-methoxyphenyl)acetyl]piperazin-2-one
CID 110867147
benzyl 3-oxo-4-phenyl-1,4-diazepane-1-carboxylate
CID 110873869
4-[2-(4-methoxyphenyl)acetyl]-N,N-dimethyl-1,4-diazepane-1-carboxamide
CID 110359176
4-[2-(3-chlorophenyl)acetyl]-1-phenylpiperazin-2-one
CID 110708429
2-[1-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]isoindole-1,3-dione
CID 108544576
1-[4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-phenylethanone
CID 108545578
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
1-[4-[2-(4-methoxyphenyl)acetyl]piperazin-1-yl]-2,2-diphenylethanone
CID 99185253
methyl 4-[2-(4-phenoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808860

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methoxyphenyl)acetyl]-1-phenyl-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(4-methoxyphenyl)acetyl]-1-phenyl-1,4-diazepan-2-one (CID 110867159) is 4-[2-(4-methoxyphenyl)acetyl]-1-phenyl-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(4-methoxyphenyl)acetyl]-1-phenyl-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(4-methoxyphenyl)acetyl]-1-phenyl-1,4-diazepan-2-one is COc1ccc(CC(=O)N2CCCN(c3ccccc3)C(=O)C2)cc1.
What is the InChIKey of 4-[2-(4-methoxyphenyl)acetyl]-1-phenyl-1,4-diazepan-2-one?
The InChIKey is MNDVVXHARCVUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-25-18-10-8-16(9-11-18)14-19(23)21-12-5-13-22(20(24)15-21)17-6-3-2-4-7-17/h2-4,6-11H,5,12-15H2,1H3.
What are the key properties of 4-[2-(4-methoxyphenyl)acetyl]-1-phenyl-1,4-diazepan-2-one?
4-[2-(4-methoxyphenyl)acetyl]-1-phenyl-1,4-diazepan-2-one has a molecular weight of 338.41 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methoxyphenyl)acetyl]-1-phenyl-1,4-diazepan-2-one is sourced from PubChem (CID 110867159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).