5-[7-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-4-oxo-3-phenylquinazolin-2-yl]-N-oxopentanamide

C29H26N4O4 — CID 134476355

IUPAC5-[7-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-4-oxo-3-phenylquinazolin-2-yl]-N-oxopentanamide
SMILESO=NC(=O)CCCCc1nc2cc(C3=NOC(Cc4ccccc4)C3)ccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H26N4O4/c34-28(31-36)14-8-7-13-27-30-26-18-21(25-19-23(37-32-25)17-20-9-3-1-4-10-20)15-16-24(26)29(35)33(27)22-11-5-2-6-12-22/h1-6,9-12,15-16,18,23H,7-8,13-14,17,19H2
InChIKeyVVYAPYMFAAZKPI-UHFFFAOYSA-N
MW494.55 g/mol
LogP5.13
Rot. Bonds9

About 5-[7-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-4-oxo-3-phenylquinazolin-2-yl]-N-oxopentanamide

5-[7-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-4-oxo-3-phenylquinazolin-2-yl]-N-oxopentanamide (PubChem CID 134476355) has the molecular formula C29H26N4O4 and a molecular weight of 494.55 g/mol. Its IUPAC name is 5-[7-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-4-oxo-3-phenylquinazolin-2-yl]-N-oxopentanamide.

Molecular Properties

Compound Name5-[7-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-4-oxo-3-phenylquinazolin-2-yl]-N-oxopentanamide
PubChem CID134476355
Molecular FormulaC29H26N4O4
Molecular Weight494.55 g/mol
Exact Mass494.20
IUPAC Name5-[7-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-4-oxo-3-phenylquinazolin-2-yl]-N-oxopentanamide
SMILESO=NC(=O)CCCCc1nc2cc(C3=NOC(Cc4ccccc4)C3)ccc2c(=O)n1-c1ccccc1
InChIInChI=1S/C29H26N4O4/c34-28(31-36)14-8-7-13-27-30-26-18-21(25-19-23(37-32-25)17-20-9-3-1-4-10-20)15-16-24(26)29(35)33(27)22-11-5-2-6-12-22/h1-6,9-12,15-16,18,23H,7-8,13-14,17,19H2
InChIKeyVVYAPYMFAAZKPI-UHFFFAOYSA-N
XLogP5.13
TPSA102.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.55
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[3-(4-fluorophenyl)-7-[5-[2-[(methylideneamino)methyl]phenyl]-4,5-dihydro-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 134476683
5-[7-[5-(3-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
CID 56959420
3-[(5R)-5-benzyl-4,5-dihydro-1,2-oxazol-3-yl]phenol
CID 71561964
5-[7-(6-benzyl-2H-1,3-oxazin-4-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
CID 123302157
5-[7-(5-methyl-3-phenyl-4H-1,2-oxazol-5-yl)-4-oxo-3-(4-prop-1-en-2-ylphenyl)quinazolin-2-yl]pentanoic acid
CID 123973275
5-[3-(4-fluorophenyl)-7-[(5S)-5-imidazo[1,2-a]pyridin-2-yl-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 56960441
5-[3-(4-fluorophenyl)-7-[5-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 56960305
2-(5,5-dihydroxypentyl)-3-(4-iodophenyl)-7-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,2-oxazol-3-yl]quinazolin-4-one
CID 134476788
5-[3-(4-chlorophenyl)-7-[5-(6-fluoro-1H-benzimidazol-2-yl)-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 77487553
5-[3-(4-fluorophenyl)-7-[(5S)-5-(4-fluorophenyl)-5,6-dihydro-2H-1,2,4-oxadiazin-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 56960438
5-benzyl-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazole
CID 59544914
5-benzyl-3-(3-chlorophenyl)-4,5-dihydro-1,2-oxazole
CID 59544959

Frequently Asked Questions

What is the IUPAC name of 5-[7-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-4-oxo-3-phenylquinazolin-2-yl]-N-oxopentanamide?
The IUPAC name of 5-[7-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-4-oxo-3-phenylquinazolin-2-yl]-N-oxopentanamide (CID 134476355) is 5-[7-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-4-oxo-3-phenylquinazolin-2-yl]-N-oxopentanamide.
What is the SMILES notation for 5-[7-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-4-oxo-3-phenylquinazolin-2-yl]-N-oxopentanamide?
The canonical SMILES for 5-[7-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-4-oxo-3-phenylquinazolin-2-yl]-N-oxopentanamide is O=NC(=O)CCCCc1nc2cc(C3=NOC(Cc4ccccc4)C3)ccc2c(=O)n1-c1ccccc1.
What is the InChIKey of 5-[7-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-4-oxo-3-phenylquinazolin-2-yl]-N-oxopentanamide?
The InChIKey is VVYAPYMFAAZKPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O4/c34-28(31-36)14-8-7-13-27-30-26-18-21(25-19-23(37-32-25)17-20-9-3-1-4-10-20)15-16-24(26)29(35)33(27)22-11-5-2-6-12-22/h1-6,9-12,15-16,18,23H,7-8,13-14,17,19H2.
What are the key properties of 5-[7-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-4-oxo-3-phenylquinazolin-2-yl]-N-oxopentanamide?
5-[7-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-4-oxo-3-phenylquinazolin-2-yl]-N-oxopentanamide has a molecular weight of 494.55 g/mol, XLogP of 5.13, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-(5-benzyl-4,5-dihydro-1,2-oxazol-3-yl)-4-oxo-3-phenylquinazolin-2-yl]-N-oxopentanamide is sourced from PubChem (CID 134476355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).