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

C30H26FN5O4 — CID 56960441

About 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

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 (PubChem CID 56960441) has the molecular formula C30H26FN5O4 and a molecular weight of 539.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 56960441
• Molecular Formula: C30H26FN5O4
• Molecular Weight: 539.57 g/mol
• Exact Mass: 539.20
• IUPAC Name: 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
• SMILES: C[C@@]1(c2cn3ccccc3n2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1
• InChI: InChI=1S/C30H26FN5O4/c1-30(25-18-35-15-5-4-6-26(35)33-25)17-24(34-40-30)19-9-14-22-23(16-19)32-27(7-2-3-8-28(37)38)36(29(22)39)21-12-10-20(31)11-13-21/h4-6,9-16,18H,2-3,7-8,17H2,1H3,(H,37,38)/t30-/m0/s1
• InChIKey: YFTGZJSFCKZZBK-PMERELPUSA-N
• XLogP: 5.01
• TPSA: 111.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.57
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@@]1(c2cn3ccccc3n2)CC(c2ccc3c(=O)n(-c4ccc(F)cc4)c(CCCCC(=O)O)nc3c2)=NO1.

What is the InChIKey of 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?

The InChIKey is YFTGZJSFCKZZBK-PMERELPUSA-N. The full InChI is InChI=1S/C30H26FN5O4/c1-30(25-18-35-15-5-4-6-26(35)33-25)17-24(34-40-30)19-9-14-22-23(16-19)32-27(7-2-3-8-28(37)38)36(29(22)39)21-12-10-20(31)11-13-21/h4-6,9-16,18H,2-3,7-8,17H2,1H3,(H,37,38)/t30-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 539.57 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 56960441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).