3-[4-[2-(azepan-1-yl)-2-oxoethyl]phenyl]-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione

C30H31N3O3 — CID 50762535

IUPAC3-[4-[2-(azepan-1-yl)-2-oxoethyl]phenyl]-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione
SMILESCc1ccc(Cn2c(=O)n(-c3ccc(CC(=O)N4CCCCCC4)cc3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C30H31N3O3/c1-22-10-12-24(13-11-22)21-32-27-9-5-4-8-26(27)29(35)33(30(32)36)25-16-14-23(15-17-25)20-28(34)31-18-6-2-3-7-19-31/h4-5,8-17H,2-3,6-7,18-21H2,1H3
InChIKeyIXSHFCJMCQWJHE-UHFFFAOYSA-N
MW481.60 g/mol
LogP4.45
Rot. Bonds5

About 3-[4-[2-(azepan-1-yl)-2-oxoethyl]phenyl]-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione

3-[4-[2-(azepan-1-yl)-2-oxoethyl]phenyl]-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione (PubChem CID 50762535) has the molecular formula C30H31N3O3 and a molecular weight of 481.60 g/mol. Its IUPAC name is 3-[4-[2-(azepan-1-yl)-2-oxoethyl]phenyl]-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione.

Molecular Properties

Compound Name3-[4-[2-(azepan-1-yl)-2-oxoethyl]phenyl]-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione
PubChem CID50762535
Molecular FormulaC30H31N3O3
Molecular Weight481.60 g/mol
Exact Mass481.24
IUPAC Name3-[4-[2-(azepan-1-yl)-2-oxoethyl]phenyl]-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione
SMILESCc1ccc(Cn2c(=O)n(-c3ccc(CC(=O)N4CCCCCC4)cc3)c(=O)c3ccccc32)cc1
InChIInChI=1S/C30H31N3O3/c1-22-10-12-24(13-11-22)21-32-27-9-5-4-8-26(27)29(35)33(30(32)36)25-16-14-23(15-17-25)20-28(34)31-18-6-2-3-7-19-31/h4-5,8-17H,2-3,6-7,18-21H2,1H3
InChIKeyIXSHFCJMCQWJHE-UHFFFAOYSA-N
XLogP4.45
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[4-[2-(azepan-1-yl)-2-oxoethyl]phenyl]-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione with MolForge

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Related Compounds

3-(3,4-dichlorophenyl)-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione
CID 17159912
2-[4-[1-[(4-chlorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]-N-methylacetamide
CID 50763349
N-(4-methylphenyl)-2-[4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]acetamide
CID 50762645
3-(3-chlorophenyl)-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione
CID 17147921
N-cyclohexyl-2-[4-[1-[(4-fluorophenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]acetamide
CID 50762459
N-cyclohexyl-2-[4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]acetamide
CID 50762695
1-[3-(4-methoxyphenyl)-2-oxopropyl]-3-(4-methylphenyl)quinazoline-2,4-dione
CID 165075305
2-[4-(1-benzyl-2,4-dioxoquinazolin-3-yl)phenyl]-N-(2-methoxyethyl)acetamide
CID 27371130
methyl 2-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]benzoate
CID 95917068
N-cyclopropyl-2-[4-[1-[(2-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]phenyl]acetamide
CID 50762632
3-[(2-chlorophenyl)methyl]-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione
CID 15988071
N-(4-methylphenyl)-2-[3-(4-methylphenyl)-2,4-dioxoquinazolin-1-yl]acetamide
CID 22429419

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]phenyl]-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione?
The IUPAC name of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]phenyl]-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione (CID 50762535) is 3-[4-[2-(azepan-1-yl)-2-oxoethyl]phenyl]-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione.
What is the SMILES notation for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]phenyl]-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione?
The canonical SMILES for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]phenyl]-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione is Cc1ccc(Cn2c(=O)n(-c3ccc(CC(=O)N4CCCCCC4)cc3)c(=O)c3ccccc32)cc1.
What is the InChIKey of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]phenyl]-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione?
The InChIKey is IXSHFCJMCQWJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O3/c1-22-10-12-24(13-11-22)21-32-27-9-5-4-8-26(27)29(35)33(30(32)36)25-16-14-23(15-17-25)20-28(34)31-18-6-2-3-7-19-31/h4-5,8-17H,2-3,6-7,18-21H2,1H3.
What are the key properties of 3-[4-[2-(azepan-1-yl)-2-oxoethyl]phenyl]-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione?
3-[4-[2-(azepan-1-yl)-2-oxoethyl]phenyl]-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione has a molecular weight of 481.60 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(azepan-1-yl)-2-oxoethyl]phenyl]-1-[(4-methylphenyl)methyl]quinazoline-2,4-dione is sourced from PubChem (CID 50762535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).