3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one

C37H40F2N10O3 — CID 70194931

About 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one

3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one (PubChem CID 70194931) has the molecular formula C37H40F2N10O3 and a molecular weight of 710.79 g/mol. Its IUPAC name is 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one
• PubChem CID: 70194931
• Molecular Formula: C37H40F2N10O3
• Molecular Weight: 710.79 g/mol
• Exact Mass: 710.33
• IUPAC Name: 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one
• SMILES: CCC(CC)n1ncn(-c2ccc(N3CCN(c4ccc5c(=O)n(C(C)C(O)(Cn6cncn6)c6ccc(F)cc6F)cnc5c4)CC3)cc2)c1=O
• InChI: InChI=1S/C37H40F2N10O3/c1-4-27(5-2)49-36(51)48(24-43-49)29-9-7-28(8-10-29)44-14-16-45(17-15-44)30-11-12-31-34(19-30)41-23-47(35(31)50)25(3)37(52,20-46-22-40-21-42-46)32-13-6-26(38)18-33(32)39/h6-13,18-19,21-25,27,52H,4-5,14-17,20H2,1-3H3
• InChIKey: JQPKVRFNRGZASI-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 132.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	710.79
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one?

The IUPAC name of 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one (CID 70194931) is 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one.

What is the SMILES notation for 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one?

The canonical SMILES for 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one is CCC(CC)n1ncn(-c2ccc(N3CCN(c4ccc5c(=O)n(C(C)C(O)(Cn6cncn6)c6ccc(F)cc6F)cnc5c4)CC3)cc2)c1=O.

What is the InChIKey of 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one?

The InChIKey is JQPKVRFNRGZASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40F2N10O3/c1-4-27(5-2)49-36(51)48(24-43-49)29-9-7-28(8-10-29)44-14-16-45(17-15-44)30-11-12-31-34(19-30)41-23-47(35(31)50)25(3)37(52,20-46-22-40-21-42-46)32-13-6-26(38)18-33(32)39/h6-13,18-19,21-25,27,52H,4-5,14-17,20H2,1-3H3.

What are the key properties of 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one?

3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one has a molecular weight of 710.79 g/mol, XLogP of 4.45, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1-pentan-3-yl-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 70194931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).