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

C32H30F2N10O3 — CID 10651732

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

3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one (PubChem CID 10651732) has the molecular formula C32H30F2N10O3 and a molecular weight of 640.66 g/mol. Its IUPAC name is 3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one
• PubChem CID: 10651732
• Molecular Formula: C32H30F2N10O3
• Molecular Weight: 640.66 g/mol
• Exact Mass: 640.25
• IUPAC Name: 3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one
• SMILES: C[C@@H](n1cnc2cc(N3CCN(c4ccc(-n5cn[nH]c5=O)cc4)CC3)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F
• InChI: InChI=1S/C32H30F2N10O3/c1-21(32(47,16-42-18-35-17-38-42)27-9-2-22(33)14-28(27)34)43-19-36-29-15-25(7-8-26(29)30(43)45)41-12-10-40(11-13-41)23-3-5-24(6-4-23)44-20-37-39-31(44)46/h2-9,14-15,17-21,47H,10-13,16H2,1H3,(H,39,46)/t21-,32-/m1/s1
• InChIKey: MDGMDWDLVRYKNT-XFSFLGPDSA-N
• XLogP: 2.62
• TPSA: 142.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.66
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of 3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one (CID 10651732) is 3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one.

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

The canonical SMILES for 3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one is C[C@@H](n1cnc2cc(N3CCN(c4ccc(-n5cn[nH]c5=O)cc4)CC3)ccc2c1=O)[C@](O)(Cn1cncn1)c1ccc(F)cc1F.

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

The InChIKey is MDGMDWDLVRYKNT-XFSFLGPDSA-N. The full InChI is InChI=1S/C32H30F2N10O3/c1-21(32(47,16-42-18-35-17-38-42)27-9-2-22(33)14-28(27)34)43-19-36-29-15-25(7-8-26(29)30(43)45)41-12-10-40(11-13-41)23-3-5-24(6-4-23)44-20-37-39-31(44)46/h2-9,14-15,17-21,47H,10-13,16H2,1H3,(H,39,46)/t21-,32-/m1/s1.

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

3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one has a molecular weight of 640.66 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-7-[4-[4-(5-oxo-1H-1,2,4-triazol-4-yl)phenyl]piperazin-1-yl]quinazolin-4-one is sourced from PubChem (CID 10651732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).