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

C28H24F2N4O4 — CID 56960438

About 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

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 (PubChem CID 56960438) has the molecular formula C28H24F2N4O4 and a molecular weight of 518.52 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 56960438
• Molecular Formula: C28H24F2N4O4
• Molecular Weight: 518.52 g/mol
• Exact Mass: 518.18
• IUPAC Name: 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
• SMILES: O=C(O)CCCCc1nc2cc(C3=N[C@@H](c4ccc(F)cc4)CON3)ccc2c(=O)n1-c1ccc(F)cc1
• InChI: InChI=1S/C28H24F2N4O4/c29-19-8-5-17(6-9-19)24-16-38-33-27(32-24)18-7-14-22-23(15-18)31-25(3-1-2-4-26(35)36)34(28(22)37)21-12-10-20(30)11-13-21/h5-15,24H,1-4,16H2,(H,32,33)(H,35,36)/t24-/m1/s1
• InChIKey: AMIFVERVPIJVDC-XMMPIXPASA-N
• XLogP: 4.48
• TPSA: 105.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.52
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(4-fluorophenyl)-5,6-dihydro-2H-1,2,4-oxadiazin-3-yl]-4-oxoquinazolin-2-yl]pentanoic acid?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C(O)CCCCc1nc2cc(C3=N[C@@H](c4ccc(F)cc4)CON3)ccc2c(=O)n1-c1ccc(F)cc1.

What is the InChIKey of 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?

The InChIKey is AMIFVERVPIJVDC-XMMPIXPASA-N. The full InChI is InChI=1S/C28H24F2N4O4/c29-19-8-5-17(6-9-19)24-16-38-33-27(32-24)18-7-14-22-23(15-18)31-25(3-1-2-4-26(35)36)34(28(22)37)21-12-10-20(30)11-13-21/h5-15,24H,1-4,16H2,(H,32,33)(H,35,36)/t24-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 518.52 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 56960438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).