3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one

C34H29F2N5O2 — CID 166509749

About 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one

3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one (PubChem CID 166509749) has the molecular formula C34H29F2N5O2 and a molecular weight of 577.64 g/mol. Its IUPAC name is 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one
• PubChem CID: 166509749
• Molecular Formula: C34H29F2N5O2
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.23
• IUPAC Name: 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one
• SMILES: CN1CCC(c2ccc(-c3ccc4ncn(C(c5nc6ccccc6[nH]5)c5cc(F)ccc5O)c(=O)c4c3)cc2F)CC1
• InChI: InChI=1S/C34H29F2N5O2/c1-40-14-12-20(13-15-40)24-9-6-22(17-27(24)36)21-7-10-28-25(16-21)34(43)41(19-37-28)32(26-18-23(35)8-11-31(26)42)33-38-29-4-2-3-5-30(29)39-33/h2-11,16-20,32,42H,12-15H2,1H3,(H,38,39)
• InChIKey: QWRAJUHLAJTGNS-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 87.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one?

The IUPAC name of 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one (CID 166509749) is 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one.

What is the SMILES notation for 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one?

The canonical SMILES for 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one is CN1CCC(c2ccc(-c3ccc4ncn(C(c5nc6ccccc6[nH]5)c5cc(F)ccc5O)c(=O)c4c3)cc2F)CC1.

What is the InChIKey of 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one?

The InChIKey is QWRAJUHLAJTGNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N5O2/c1-40-14-12-20(13-15-40)24-9-6-22(17-27(24)36)21-7-10-28-25(16-21)34(43)41(19-37-28)32(26-18-23(35)8-11-31(26)42)33-38-29-4-2-3-5-30(29)39-33/h2-11,16-20,32,42H,12-15H2,1H3,(H,38,39).

What are the key properties of 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one?

3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one has a molecular weight of 577.64 g/mol, XLogP of 6.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-6-[3-fluoro-4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one is sourced from PubChem (CID 166509749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).