3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one

C23H25ClN4O2 — CID 35273467

IUPAC3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
SMILESCc1cccc2c(=O)n(CC(=O)N3CCCN(Cc4ccc(Cl)cc4)CC3)cnc12
InChIInChI=1S/C23H25ClN4O2/c1-17-4-2-5-20-22(17)25-16-28(23(20)30)15-21(29)27-11-3-10-26(12-13-27)14-18-6-8-19(24)9-7-18/h2,4-9,16H,3,10-15H2,1H3
InChIKeyOXINCOPXJJAIDH-UHFFFAOYSA-N
MW424.93 g/mol
LogP3.09
Rot. Bonds4

About 3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one

3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one (PubChem CID 35273467) has the molecular formula C23H25ClN4O2 and a molecular weight of 424.93 g/mol. Its IUPAC name is 3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one.

Molecular Properties

Compound Name3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
PubChem CID35273467
Molecular FormulaC23H25ClN4O2
Molecular Weight424.93 g/mol
Exact Mass424.17
IUPAC Name3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
SMILESCc1cccc2c(=O)n(CC(=O)N3CCCN(Cc4ccc(Cl)cc4)CC3)cnc12
InChIInChI=1S/C23H25ClN4O2/c1-17-4-2-5-20-22(17)25-16-28(23(20)30)15-21(29)27-11-3-10-26(12-13-27)14-18-6-8-19(24)9-7-18/h2,4-9,16H,3,10-15H2,1H3
InChIKeyOXINCOPXJJAIDH-UHFFFAOYSA-N
XLogP3.09
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one with MolForge

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Related Compounds

3-[2-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 39447640
8-methyl-3-[2-oxo-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]ethyl]quinazolin-4-one
CID 39443064
3-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 60556980
2-[4-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 134061926
8-methyl-3-[2-[4-(2-methylpropanoyl)piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 51264656
3-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 27873849
8-methyl-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]quinazolin-4-one
CID 27872511
6,8-dichloro-3-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]quinazolin-4-one
CID 32763317
3-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 27006126
(3S)-1-[2-(8-methyl-4-oxoquinazolin-3-yl)acetyl]piperidine-3-carboxylic acid
CID 124697529
3-[2-[4-(3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 38599623
3-[2-[4-(5-bromo-2-pyridinyl)piperazin-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one
CID 35374273

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one?
The IUPAC name of 3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one (CID 35273467) is 3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one.
What is the SMILES notation for 3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one?
The canonical SMILES for 3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one is Cc1cccc2c(=O)n(CC(=O)N3CCCN(Cc4ccc(Cl)cc4)CC3)cnc12.
What is the InChIKey of 3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one?
The InChIKey is OXINCOPXJJAIDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O2/c1-17-4-2-5-20-22(17)25-16-28(23(20)30)15-21(29)27-11-3-10-26(12-13-27)14-18-6-8-19(24)9-7-18/h2,4-9,16H,3,10-15H2,1H3.
What are the key properties of 3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one?
3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one has a molecular weight of 424.93 g/mol, XLogP of 3.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]-8-methylquinazolin-4-one is sourced from PubChem (CID 35273467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).