2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C34H35ClFN5O4 — CID 155090515

IUPAC2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(N4Cc5ccccc5N(CCc5ccc(Cl)cc5F)C4=O)CC3)n(CC3CCO3)c2c1
InChIInChI=1S/C34H35ClFN5O4/c35-25-7-5-22(28(36)18-25)9-15-39-30-4-2-1-3-24(30)19-40(34(39)44)26-10-13-38(14-11-26)21-32-37-29-8-6-23(33(42)43)17-31(29)41(32)20-27-12-16-45-27/h1-8,17-18,26-27H,9-16,19-21H2,(H,42,43)
InChIKeyBOYYFQSYQVCQHP-UHFFFAOYSA-N
MW632.14 g/mol
LogP5.97
Rot. Bonds9

About 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 155090515) has the molecular formula C34H35ClFN5O4 and a molecular weight of 632.14 g/mol. Its IUPAC name is 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
PubChem CID155090515
Molecular FormulaC34H35ClFN5O4
Molecular Weight632.14 g/mol
Exact Mass631.24
IUPAC Name2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
SMILESO=C(O)c1ccc2nc(CN3CCC(N4Cc5ccccc5N(CCc5ccc(Cl)cc5F)C4=O)CC3)n(CC3CCO3)c2c1
InChIInChI=1S/C34H35ClFN5O4/c35-25-7-5-22(28(36)18-25)9-15-39-30-4-2-1-3-24(30)19-40(34(39)44)26-10-13-38(14-11-26)21-32-37-29-8-6-23(33(42)43)17-31(29)41(32)20-27-12-16-45-27/h1-8,17-18,26-27H,9-16,19-21H2,(H,42,43)
InChIKeyBOYYFQSYQVCQHP-UHFFFAOYSA-N
XLogP5.97
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.14
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The IUPAC name of 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 155090515) is 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCC(N4Cc5ccccc5N(CCc5ccc(Cl)cc5F)C4=O)CC3)n(CC3CCO3)c2c1.
What is the InChIKey of 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
The InChIKey is BOYYFQSYQVCQHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClFN5O4/c35-25-7-5-22(28(36)18-25)9-15-39-30-4-2-1-3-24(30)19-40(34(39)44)26-10-13-38(14-11-26)21-32-37-29-8-6-23(33(42)43)17-31(29)41(32)20-27-12-16-45-27/h1-8,17-18,26-27H,9-16,19-21H2,(H,42,43).
What are the key properties of 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?
2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 632.14 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-[2-(4-chloro-2-fluorophenyl)ethyl]-2-oxo-4H-quinazolin-3-yl]piperidin-1-yl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155090515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).