3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1-methyl-7-[4-(1-methylpiperidin-4-yl)phenyl]-4H-quinazolin-2-one

C35H34FN5O2 — CID 166885400

IUPAC3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1-methyl-7-[4-(1-methylpiperidin-4-yl)phenyl]-4H-quinazolin-2-one
SMILESCN1CCC(c2ccc(-c3ccc4c(c3)N(C)C(=O)N(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
InChIInChI=1S/C35H34FN5O2/c1-39-17-15-24(16-18-39)22-7-9-23(10-8-22)25-11-12-26-21-41(35(43)40(2)31(26)19-25)33(28-20-27(36)13-14-32(28)42)34-37-29-5-3-4-6-30(29)38-34/h3-14,19-20,24,33,42H,15-18,21H2,1-2H3,(H,37,38)
InChIKeyTUQFRLRBZLMGTD-UHFFFAOYSA-N
MW575.69 g/mol
LogP7.05
Rot. Bonds5

About 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1-methyl-7-[4-(1-methylpiperidin-4-yl)phenyl]-4H-quinazolin-2-one

3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1-methyl-7-[4-(1-methylpiperidin-4-yl)phenyl]-4H-quinazolin-2-one (PubChem CID 166885400) has the molecular formula C35H34FN5O2 and a molecular weight of 575.69 g/mol. Its IUPAC name is 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1-methyl-7-[4-(1-methylpiperidin-4-yl)phenyl]-4H-quinazolin-2-one.

Molecular Properties

Compound Name3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1-methyl-7-[4-(1-methylpiperidin-4-yl)phenyl]-4H-quinazolin-2-one
PubChem CID166885400
Molecular FormulaC35H34FN5O2
Molecular Weight575.69 g/mol
Exact Mass575.27
IUPAC Name3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1-methyl-7-[4-(1-methylpiperidin-4-yl)phenyl]-4H-quinazolin-2-one
SMILESCN1CCC(c2ccc(-c3ccc4c(c3)N(C)C(=O)N(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1
InChIInChI=1S/C35H34FN5O2/c1-39-17-15-24(16-18-39)22-7-9-23(10-8-22)25-11-12-26-21-41(35(43)40(2)31(26)19-25)33(28-20-27(36)13-14-32(28)42)34-37-29-5-3-4-6-30(29)38-34/h3-14,19-20,24,33,42H,15-18,21H2,1-2H3,(H,37,38)
InChIKeyTUQFRLRBZLMGTD-UHFFFAOYSA-N
XLogP7.05
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.69
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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]-1-methyl-7-[4-(1-methylpiperidin-4-yl)phenyl]-4H-quinazolin-2-one?
The IUPAC name of 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1-methyl-7-[4-(1-methylpiperidin-4-yl)phenyl]-4H-quinazolin-2-one (CID 166885400) is 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1-methyl-7-[4-(1-methylpiperidin-4-yl)phenyl]-4H-quinazolin-2-one.
What is the SMILES notation for 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1-methyl-7-[4-(1-methylpiperidin-4-yl)phenyl]-4H-quinazolin-2-one?
The canonical SMILES for 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1-methyl-7-[4-(1-methylpiperidin-4-yl)phenyl]-4H-quinazolin-2-one is CN1CCC(c2ccc(-c3ccc4c(c3)N(C)C(=O)N(C(c3nc5ccccc5[nH]3)c3cc(F)ccc3O)C4)cc2)CC1.
What is the InChIKey of 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1-methyl-7-[4-(1-methylpiperidin-4-yl)phenyl]-4H-quinazolin-2-one?
The InChIKey is TUQFRLRBZLMGTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34FN5O2/c1-39-17-15-24(16-18-39)22-7-9-23(10-8-22)25-11-12-26-21-41(35(43)40(2)31(26)19-25)33(28-20-27(36)13-14-32(28)42)34-37-29-5-3-4-6-30(29)38-34/h3-14,19-20,24,33,42H,15-18,21H2,1-2H3,(H,37,38).
What are the key properties of 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1-methyl-7-[4-(1-methylpiperidin-4-yl)phenyl]-4H-quinazolin-2-one?
3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1-methyl-7-[4-(1-methylpiperidin-4-yl)phenyl]-4H-quinazolin-2-one has a molecular weight of 575.69 g/mol, XLogP of 7.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1H-benzimidazol-2-yl-(5-fluoro-2-hydroxyphenyl)methyl]-1-methyl-7-[4-(1-methylpiperidin-4-yl)phenyl]-4H-quinazolin-2-one is sourced from PubChem (CID 166885400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).