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

C35H32FN5O2 — CID 166509690

IUPAC3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one
SMILESCc1c(-c2ccc(C3CCN(C)CC3)cc2)ccc2ncn(C(c3nc4ccccc4[nH]3)c3cc(F)ccc3O)c(=O)c12
InChIInChI=1S/C35H32FN5O2/c1-21-26(24-9-7-22(8-10-24)23-15-17-40(2)18-16-23)12-13-30-32(21)35(43)41(20-37-30)33(27-19-25(36)11-14-31(27)42)34-38-28-5-3-4-6-29(28)39-34/h3-14,19-20,23,33,42H,15-18H2,1-2H3,(H,38,39)
InChIKeyZLLLKIPXEZRWBJ-UHFFFAOYSA-N
MW573.67 g/mol
LogP6.54
Rot. Bonds5

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

3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one (PubChem CID 166509690) has the molecular formula C35H32FN5O2 and a molecular weight of 573.67 g/mol. Its IUPAC name is 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one
PubChem CID166509690
Molecular FormulaC35H32FN5O2
Molecular Weight573.67 g/mol
Exact Mass573.25
IUPAC Name3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one
SMILESCc1c(-c2ccc(C3CCN(C)CC3)cc2)ccc2ncn(C(c3nc4ccccc4[nH]3)c3cc(F)ccc3O)c(=O)c12
InChIInChI=1S/C35H32FN5O2/c1-21-26(24-9-7-22(8-10-24)23-15-17-40(2)18-16-23)12-13-30-32(21)35(43)41(20-37-30)33(27-19-25(36)11-14-31(27)42)34-38-28-5-3-4-6-29(28)39-34/h3-14,19-20,23,33,42H,15-18H2,1-2H3,(H,38,39)
InChIKeyZLLLKIPXEZRWBJ-UHFFFAOYSA-N
XLogP6.54
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.67
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one?
The IUPAC name of 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one (CID 166509690) is 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-methyl-6-[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]-5-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one?
The canonical SMILES for 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one is Cc1c(-c2ccc(C3CCN(C)CC3)cc2)ccc2ncn(C(c3nc4ccccc4[nH]3)c3cc(F)ccc3O)c(=O)c12.
What is the InChIKey of 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one?
The InChIKey is ZLLLKIPXEZRWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FN5O2/c1-21-26(24-9-7-22(8-10-24)23-15-17-40(2)18-16-23)12-13-30-32(21)35(43)41(20-37-30)33(27-19-25(36)11-14-31(27)42)34-38-28-5-3-4-6-29(28)39-34/h3-14,19-20,23,33,42H,15-18H2,1-2H3,(H,38,39).
What are the key properties of 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one?
3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-5-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one has a molecular weight of 573.67 g/mol, XLogP of 6.54, 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]-5-methyl-6-[4-(1-methylpiperidin-4-yl)phenyl]quinazolin-4-one is sourced from PubChem (CID 166509690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).