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

C34H27F3N4O5S — CID 87055483

IUPAC5-[3-[(2,4-difluorophenyl)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)cc5F)c(=O)c4c3)cc12
InChIInChI=1S/C34H27F3N4O5S/c1-18-39-28-12-8-20(13-25(28)34(43)41(18)17-21-7-11-23(36)14-27(21)37)24-15-26-30(16-29(24)40(3)47(4,44)45)46-32(31(26)33(42)38-2)19-5-9-22(35)10-6-19/h5-16H,17H2,1-4H3,(H,38,42)
InChIKeySPBXSKMMCUDAAJ-UHFFFAOYSA-N
MW660.67 g/mol
LogP6.01
Rot. Bonds7

About 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

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 (PubChem CID 87055483) has the molecular formula C34H27F3N4O5S and a molecular weight of 660.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-[3-[(2,4-difluorophenyl)methyl]-2-methyl-4-oxoquinazolin-6-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID87055483
Molecular FormulaC34H27F3N4O5S
Molecular Weight660.67 g/mol
Exact Mass660.17
IUPAC Name5-[3-[(2,4-difluorophenyl)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)cc5F)c(=O)c4c3)cc12
InChIInChI=1S/C34H27F3N4O5S/c1-18-39-28-12-8-20(13-25(28)34(43)41(18)17-21-7-11-23(36)14-27(21)37)24-15-26-30(16-29(24)40(3)47(4,44)45)46-32(31(26)33(42)38-2)19-5-9-22(35)10-6-19/h5-16H,17H2,1-4H3,(H,38,42)
InChIKeySPBXSKMMCUDAAJ-UHFFFAOYSA-N
XLogP6.01
TPSA114.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.67
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4nc(C)n(Cc5ccc(F)cc5F)c(=O)c4c3)cc12.
What is the InChIKey of 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?
The InChIKey is SPBXSKMMCUDAAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F3N4O5S/c1-18-39-28-12-8-20(13-25(28)34(43)41(18)17-21-7-11-23(36)14-27(21)37)24-15-26-30(16-29(24)40(3)47(4,44)45)46-32(31(26)33(42)38-2)19-5-9-22(35)10-6-19/h5-16H,17H2,1-4H3,(H,38,42).
What are the key properties of 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?
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 has a molecular weight of 660.67 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87055483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).