1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one

C22H23ClN2O3 — CID 42275769

IUPAC1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1cccc(CN2CCN(C(=O)/C=C/c3cccc(Cl)c3)CCC2=O)c1
InChIInChI=1S/C22H23ClN2O3/c1-28-20-7-3-5-18(15-20)16-25-13-12-24(11-10-22(25)27)21(26)9-8-17-4-2-6-19(23)14-17/h2-9,14-15H,10-13,16H2,1H3/b9-8+
InChIKeyXLVOZVMHBLQQHX-CMDGGOBGSA-N
MW398.89 g/mol
LogP3.62
Rot. Bonds5

About 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one

1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one (PubChem CID 42275769) has the molecular formula C22H23ClN2O3 and a molecular weight of 398.89 g/mol. Its IUPAC name is 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
PubChem CID42275769
Molecular FormulaC22H23ClN2O3
Molecular Weight398.89 g/mol
Exact Mass398.14
IUPAC Name1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
SMILESCOc1cccc(CN2CCN(C(=O)/C=C/c3cccc(Cl)c3)CCC2=O)c1
InChIInChI=1S/C22H23ClN2O3/c1-28-20-7-3-5-18(15-20)16-25-13-12-24(11-10-22(25)27)21(26)9-8-17-4-2-6-19(23)14-17/h2-9,14-15H,10-13,16H2,1H3/b9-8+
InChIKeyXLVOZVMHBLQQHX-CMDGGOBGSA-N
XLogP3.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.89
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-(2,4-difluorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 74501370
(E)-1-(4-benzylpiperazin-1-yl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2598370
1-[4-[(3-methoxyphenyl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 137319056
1-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]-4-(naphthalen-2-ylmethyl)-1,4-diazepan-5-one
CID 171134729
4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one
CID 42366762
(E)-3-(3-chlorophenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 8924571
(E)-1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 8839845
(E)-1-[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 164625134
methyl 3-[[7-oxo-4-(3-thiophen-2-ylprop-2-enoyl)-1,4-diazepan-1-yl]methyl]benzoate
CID 74494450
3-(3-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]prop-2-en-1-one
CID 78287690
3-(3-chlorophenyl)-1-piperazin-1-ylprop-2-en-1-one
CID 54135862
(E)-3-(3-fluorophenyl)-1-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8928608

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one (CID 42275769) is 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one is COc1cccc(CN2CCN(C(=O)/C=C/c3cccc(Cl)c3)CCC2=O)c1.
What is the InChIKey of 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one?
The InChIKey is XLVOZVMHBLQQHX-CMDGGOBGSA-N. The full InChI is InChI=1S/C22H23ClN2O3/c1-28-20-7-3-5-18(15-20)16-25-13-12-24(11-10-22(25)27)21(26)9-8-17-4-2-6-19(23)14-17/h2-9,14-15H,10-13,16H2,1H3/b9-8+.
What are the key properties of 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one?
1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one has a molecular weight of 398.89 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-4-[(3-methoxyphenyl)methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 42275769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).