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

C36H32F2N4O6S — CID 86763887

IUPAC2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-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([C@H](COC)c5ccc(F)cc5)c(=O)c4c3)cc12
InChIInChI=1S/C36H32F2N4O6S/c1-20-40-29-15-10-23(16-27(29)36(44)42(20)31(19-47-4)21-6-11-24(37)12-7-21)26-17-28-32(18-30(26)41(3)49(5,45)46)48-34(33(28)35(43)39-2)22-8-13-25(38)14-9-22/h6-18,31H,19H2,1-5H3,(H,39,43)/t31-/m1/s1
InChIKeyIWHVQSGPUREPKO-WJOKGBTCSA-N
MW686.74 g/mol
LogP6.05
Rot. Bonds9

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

2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 86763887) has the molecular formula C36H32F2N4O6S and a molecular weight of 686.74 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID86763887
Molecular FormulaC36H32F2N4O6S
Molecular Weight686.74 g/mol
Exact Mass686.20
IUPAC Name2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-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([C@H](COC)c5ccc(F)cc5)c(=O)c4c3)cc12
InChIInChI=1S/C36H32F2N4O6S/c1-20-40-29-15-10-23(16-27(29)36(44)42(20)31(19-47-4)21-6-11-24(37)12-7-21)26-17-28-32(18-30(26)41(3)49(5,45)46)48-34(33(28)35(43)39-2)22-8-13-25(38)14-9-22/h6-18,31H,19H2,1-5H3,(H,39,43)/t31-/m1/s1
InChIKeyIWHVQSGPUREPKO-WJOKGBTCSA-N
XLogP6.05
TPSA123.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.74
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-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-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 86763887) is 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-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-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-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-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-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([C@H](COC)c5ccc(F)cc5)c(=O)c4c3)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is IWHVQSGPUREPKO-WJOKGBTCSA-N. The full InChI is InChI=1S/C36H32F2N4O6S/c1-20-40-29-15-10-23(16-27(29)36(44)42(20)31(19-47-4)21-6-11-24(37)12-7-21)26-17-28-32(18-30(26)41(3)49(5,45)46)48-34(33(28)35(43)39-2)22-8-13-25(38)14-9-22/h6-18,31H,19H2,1-5H3,(H,39,43)/t31-/m1/s1.
What are the key properties of 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 686.74 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-5-[3-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 86763887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).