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

C35H30F2N4O6S — CID 86763529

IUPAC5-[3-[(4-fluoro-2-methoxyphenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-2-(4-fluorophenyl)-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)cc5OC)c(=O)c4c3)cc12
InChIInChI=1S/C35H30F2N4O6S/c1-19-39-28-13-9-21(14-26(28)35(43)41(19)18-22-8-12-24(37)15-30(22)46-4)25-16-27-31(17-29(25)40(3)48(5,44)45)47-33(32(27)34(42)38-2)20-6-10-23(36)11-7-20/h6-17H,18H2,1-5H3,(H,38,42)
InChIKeyBASMYKLUFZUQTO-UHFFFAOYSA-N
MW672.71 g/mol
LogP5.88
Rot. Bonds8

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

5-[3-[(4-fluoro-2-methoxyphenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 86763529) has the molecular formula C35H30F2N4O6S and a molecular weight of 672.71 g/mol. Its IUPAC name is 5-[3-[(4-fluoro-2-methoxyphenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[3-[(4-fluoro-2-methoxyphenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID86763529
Molecular FormulaC35H30F2N4O6S
Molecular Weight672.71 g/mol
Exact Mass672.19
IUPAC Name5-[3-[(4-fluoro-2-methoxyphenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-2-(4-fluorophenyl)-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)cc5OC)c(=O)c4c3)cc12
InChIInChI=1S/C35H30F2N4O6S/c1-19-39-28-13-9-21(14-26(28)35(43)41(19)18-22-8-12-24(37)15-30(22)46-4)25-16-27-31(17-29(25)40(3)48(5,44)45)47-33(32(27)34(42)38-2)20-6-10-23(36)11-7-20/h6-17H,18H2,1-5H3,(H,38,42)
InChIKeyBASMYKLUFZUQTO-UHFFFAOYSA-N
XLogP5.88
TPSA123.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.71
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

Nesbuvir
CID 11561383
Gsk-2485852
CID 53354790
(4-{[5-Cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}phenyl)boronic acid
CID 71263604
5-Cyclopropyl-6-{[(7-Fluoro-1-Hydroxy-1,3-Dihydro-2,1-Benzoxaborol-5-Yl)methyl](Methylsulfonyl)amino}-2-(4-Fluorophenyl)-N-Methyl-1-Benzofuran-3-Carboxamide
CID 69671488
4-(N-(5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)benzofuran-6-yl)methylsulfonamido)-2-fluorophenylboronic acid
CID 71263635
2-(4-fluorophenyl)-5-[3-[(1R)-1-(4-fluorophenyl)-2-methoxyethyl]-2-methyl-4-oxoquinazolin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 86763528
2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-2-methyl-4-oxopyrido[3,2-d]pyrimidin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 86763643
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
(S)-2-(4-fluorophenyl)-5-(3-(1-(4-fluorophenyl)-2-methoxyethyl)-4-oxo-3,4-dihydrobenzo[d][1,2,3]triazin-6-yl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide
CID 87055066
5-(3-benzyl-4-oxo-1,2,3-benzotriazin-6-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87055148
2-(4-fluorophenyl)-5-[3-[(4-fluorophenyl)methyl]-4-oxo-1,2,3-benzotriazin-6-yl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87055231
5-[3-[(2,4-difluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 87055483

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4-fluoro-2-methoxyphenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[3-[(4-fluoro-2-methoxyphenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 86763529) is 5-[3-[(4-fluoro-2-methoxyphenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-[3-[(4-fluoro-2-methoxyphenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[3-[(4-fluoro-2-methoxyphenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-2-(4-fluorophenyl)-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)cc5OC)c(=O)c4c3)cc12.
What is the InChIKey of 5-[3-[(4-fluoro-2-methoxyphenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is BASMYKLUFZUQTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F2N4O6S/c1-19-39-28-13-9-21(14-26(28)35(43)41(19)18-22-8-12-24(37)15-30(22)46-4)25-16-27-31(17-29(25)40(3)48(5,44)45)47-33(32(27)34(42)38-2)20-6-10-23(36)11-7-20/h6-17H,18H2,1-5H3,(H,38,42).
What are the key properties of 5-[3-[(4-fluoro-2-methoxyphenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-[3-[(4-fluoro-2-methoxyphenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 672.71 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4-fluoro-2-methoxyphenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 86763529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).