1-[4-[(2-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione

C20H19ClN2O3 — CID 26317434

IUPAC1-[4-[(2-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione
SMILESO=C(C(=O)N1CCC(=O)N(Cc2ccccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C20H19ClN2O3/c21-17-9-5-4-8-16(17)14-23-13-12-22(11-10-18(23)24)20(26)19(25)15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyCJJQTCGGTMJVDO-UHFFFAOYSA-N
MW370.84 g/mol
LogP2.78
Rot. Bonds4

About 1-[4-[(2-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione

1-[4-[(2-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione (PubChem CID 26317434) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is 1-[4-[(2-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name1-[4-[(2-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione
PubChem CID26317434
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name1-[4-[(2-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione
SMILESO=C(C(=O)N1CCC(=O)N(Cc2ccccc2Cl)CC1)c1ccccc1
InChIInChI=1S/C20H19ClN2O3/c21-17-9-5-4-8-16(17)14-23-13-12-22(11-10-18(23)24)20(26)19(25)15-6-2-1-3-7-15/h1-9H,10-14H2
InChIKeyCJJQTCGGTMJVDO-UHFFFAOYSA-N
XLogP2.78
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-[(2-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione with MolForge

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Related Compounds

4-[(2-chlorophenyl)methyl]-1-cyclopentyl-1,4-diazepan-5-one
CID 42168054
4-benzyl-1-[2-(3-chlorophenyl)acetyl]-1,4-diazepan-5-one
CID 42366762
[4-[(2-chlorophenyl)methyl]-1,4-diazepan-1-yl]-phenylmethanone
CID 86923546
1-(2-oxopiperidin-1-yl)-2-phenylethane-1,2-dione
CID 14228168
4-[(2-fluorophenyl)methyl]-1-[(2S)-2-methoxy-2-phenylacetyl]-1,4-diazepan-5-one
CID 42499592
1-[3-(2-chlorophenyl)propanoyl]-4-(2-piperidin-1-ylethyl)-1,4-diazepan-5-one
CID 28786188
(4R)-4-(4-benzylpiperazine-1-carbonyl)-1-[(2-chlorophenyl)methyl]pyrrolidin-2-one
CID 25362673
4-benzyl-1-(thiophene-3-carbonyl)-1,4-diazepan-5-one
CID 26360657
1-(3-fluorobenzoyl)-4-[[2-(trifluoromethyl)phenyl]methyl]-1,4-diazepan-5-one
CID 42377671
N-(4-chlorophenyl)-4-[(2-chlorophenyl)methyl]piperazine-1-carboxamide
CID 19293497
(4-chlorophenyl)-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294991
(2R)-1-[(2-chlorophenyl)methyl]-5-oxopyrrolidine-2-carboxylic acid
CID 40516924

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione?
The IUPAC name of 1-[4-[(2-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione (CID 26317434) is 1-[4-[(2-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione.
What is the SMILES notation for 1-[4-[(2-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione?
The canonical SMILES for 1-[4-[(2-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione is O=C(C(=O)N1CCC(=O)N(Cc2ccccc2Cl)CC1)c1ccccc1.
What is the InChIKey of 1-[4-[(2-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione?
The InChIKey is CJJQTCGGTMJVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c21-17-9-5-4-8-16(17)14-23-13-12-22(11-10-18(23)24)20(26)19(25)15-6-2-1-3-7-15/h1-9H,10-14H2.
What are the key properties of 1-[4-[(2-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione?
1-[4-[(2-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione has a molecular weight of 370.84 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-chlorophenyl)methyl]-5-oxo-1,4-diazepan-1-yl]-2-phenylethane-1,2-dione is sourced from PubChem (CID 26317434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).