5-[7-[(5R)-5-benzyl-5-methyl-4H-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid

C30H28FN3O4 — CID 56960163

IUPAC5-[7-[(5R)-5-benzyl-5-methyl-4H-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
SMILESC[C@@]1(Cc2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIInChI=1S/C30H28FN3O4/c1-30(18-20-7-3-2-4-8-20)19-26(33-38-30)21-11-16-24-25(17-21)32-27(9-5-6-10-28(35)36)34(29(24)37)23-14-12-22(31)13-15-23/h2-4,7-8,11-17H,5-6,9-10,18-19H2,1H3,(H,35,36)/t30-/m1/s1
InChIKeyYTAUKHWHPMKCFO-SSEXGKCCSA-N
MW513.57 g/mol
LogP5.45
Rot. Bonds9

About 5-[7-[(5R)-5-benzyl-5-methyl-4H-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid

5-[7-[(5R)-5-benzyl-5-methyl-4H-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid (PubChem CID 56960163) has the molecular formula C30H28FN3O4 and a molecular weight of 513.57 g/mol. Its IUPAC name is 5-[7-[(5R)-5-benzyl-5-methyl-4H-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[7-[(5R)-5-benzyl-5-methyl-4H-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
PubChem CID56960163
Molecular FormulaC30H28FN3O4
Molecular Weight513.57 g/mol
Exact Mass513.21
IUPAC Name5-[7-[(5R)-5-benzyl-5-methyl-4H-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
SMILESC[C@@]1(Cc2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
InChIInChI=1S/C30H28FN3O4/c1-30(18-20-7-3-2-4-8-20)19-26(33-38-30)21-11-16-24-25(17-21)32-27(9-5-6-10-28(35)36)34(29(24)37)23-14-12-22(31)13-15-23/h2-4,7-8,11-17H,5-6,9-10,18-19H2,1H3,(H,35,36)/t30-/m1/s1
InChIKeyYTAUKHWHPMKCFO-SSEXGKCCSA-N
XLogP5.45
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.57
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-oxo-2-[(E)-2-phenylethenyl]quinazolin-3-yl]benzoic acid
CID 5765355
5-[3-(4-fluorophenyl)-7-(5-methyl-5-phenyl-4H-1,2-oxazol-3-yl)-4-oxoquinazolin-2-yl]pentanoic acid
CID 56959274
5-[3-(4-fluorophenyl)-7-[5-(methoxymethyl)-5-phenyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 56959565
5-[3-(4-fluorophenyl)-7-[(5S)-5-[(R)-hydroxy(phenyl)methyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 56960164
5-[3-(4-fluorophenyl)-7-[(5R)-5-[(R)-hydroxy(phenyl)methyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 68349274
5-[7-(5-butyl-5-phenyl-4H-1,2-oxazol-3-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
CID 68349502
5-[3-(4-fluorophenyl)-7-[(5R)-5-[(S)-hydroxy(phenyl)methyl]-5-methyl-4H-1,2-oxazol-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid
CID 76310885
5-[3-(4-fluorophenyl)-4-oxo-7-spiro[1,3-dihydroindene-2,5'-4H-1,2-oxazole]-3'-ylquinazolin-2-yl]pentanoic acid
CID 76310899
5-[7-(5-ethyl-5-phenyl-4H-1,2-oxazol-3-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
CID 76314539
7-[(5S)-4,5-Dihydro-5-[(S)-hydroxyphenylmethyl]-5-methyl-3-isoxazolyl]-3-(4-fluorophenyl)-3,4-dihydro-4-oxo-2-quinazolinepentanoic acid
CID 76318094
5-[7-[(5S)-5-benzyl-5-methyl-4H-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
CID 76328965
5-[7-(5,5-diphenyl-4H-1,2-oxazol-3-yl)-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid
CID 76328986

Frequently Asked Questions

What is the IUPAC name of 5-[7-[(5R)-5-benzyl-5-methyl-4H-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid?
The IUPAC name of 5-[7-[(5R)-5-benzyl-5-methyl-4H-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid (CID 56960163) is 5-[7-[(5R)-5-benzyl-5-methyl-4H-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[7-[(5R)-5-benzyl-5-methyl-4H-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid?
The canonical SMILES for 5-[7-[(5R)-5-benzyl-5-methyl-4H-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid is C[C@@]1(Cc2ccccc2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1.
What is the InChIKey of 5-[7-[(5R)-5-benzyl-5-methyl-4H-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid?
The InChIKey is YTAUKHWHPMKCFO-SSEXGKCCSA-N. The full InChI is InChI=1S/C30H28FN3O4/c1-30(18-20-7-3-2-4-8-20)19-26(33-38-30)21-11-16-24-25(17-21)32-27(9-5-6-10-28(35)36)34(29(24)37)23-14-12-22(31)13-15-23/h2-4,7-8,11-17H,5-6,9-10,18-19H2,1H3,(H,35,36)/t30-/m1/s1.
What are the key properties of 5-[7-[(5R)-5-benzyl-5-methyl-4H-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid?
5-[7-[(5R)-5-benzyl-5-methyl-4H-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid has a molecular weight of 513.57 g/mol, XLogP of 5.45, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(5R)-5-benzyl-5-methyl-4H-1,2-oxazol-3-yl]-3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]pentanoic acid is sourced from PubChem (CID 56960163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).