2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C34H28F2N4O5S — CID 87055564

IUPAC2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n(Cc5ccc(F)cc5)c(=O)c4c3)cc12
InChIInChI=1S/C34H28F2N4O5S/c1-19-38-28-14-9-22(15-26(28)34(42)40(19)18-20-5-10-23(35)11-6-20)25-16-27-30(17-29(25)39(3)46(4,43)44)45-32(31(27)33(41)37-2)21-7-12-24(36)13-8-21/h5-17H,18H2,1-4H3,(H,37,41)
InChIKeyVMEBZEMJNJSXPG-UHFFFAOYSA-N
MW642.68 g/mol
LogP5.87
Rot. Bonds7

About 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 87055564) has the molecular formula C34H28F2N4O5S and a molecular weight of 642.68 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID87055564
Molecular FormulaC34H28F2N4O5S
Molecular Weight642.68 g/mol
Exact Mass642.17
IUPAC Name2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n(Cc5ccc(F)cc5)c(=O)c4c3)cc12
InChIInChI=1S/C34H28F2N4O5S/c1-19-38-28-14-9-22(15-26(28)34(42)40(19)18-20-5-10-23(35)11-6-20)25-16-27-30(17-29(25)39(3)46(4,43)44)45-32(31(27)33(41)37-2)21-7-12-24(36)13-8-21/h5-17H,18H2,1-4H3,(H,37,41)
InChIKeyVMEBZEMJNJSXPG-UHFFFAOYSA-N
XLogP5.87
TPSA114.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.68
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide 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-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 87055564) is 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n(Cc5ccc(F)cc5)c(=O)c4c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is VMEBZEMJNJSXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28F2N4O5S/c1-19-38-28-14-9-22(15-26(28)34(42)40(19)18-20-5-10-23(35)11-6-20)25-16-27-30(17-29(25)39(3)46(4,43)44)45-32(31(27)33(41)37-2)21-7-12-24(36)13-8-21/h5-17H,18H2,1-4H3,(H,37,41).
What are the key properties of 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 642.68 g/mol, XLogP of 5.87, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 87055564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).