5-(8-fluoro-6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C32H24F2N4O5S — CID 71509682

IUPAC5-(8-fluoro-6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-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(-c3ccc4c(c3)-c3nc5cccc(F)c5n3CO4)cc12
InChIInChI=1S/C32H24F2N4O5S/c1-35-32(39)28-21-14-20(25(37(2)44(3,40)41)15-27(21)43-30(28)17-7-10-19(33)11-8-17)18-9-12-26-22(13-18)31-36-24-6-4-5-23(34)29(24)38(31)16-42-26/h4-15H,16H2,1-3H3,(H,35,39)
InChIKeyNWUMRAIYBJTFJP-UHFFFAOYSA-N
MW614.63 g/mol
LogP6.17
Rot. Bonds5

About 5-(8-fluoro-6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-(8-fluoro-6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71509682) has the molecular formula C32H24F2N4O5S and a molecular weight of 614.63 g/mol. Its IUPAC name is 5-(8-fluoro-6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-(8-fluoro-6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71509682
Molecular FormulaC32H24F2N4O5S
Molecular Weight614.63 g/mol
Exact Mass614.14
IUPAC Name5-(8-fluoro-6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-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(-c3ccc4c(c3)-c3nc5cccc(F)c5n3CO4)cc12
InChIInChI=1S/C32H24F2N4O5S/c1-35-32(39)28-21-14-20(25(37(2)44(3,40)41)15-27(21)43-30(28)17-7-10-19(33)11-8-17)18-9-12-26-22(13-18)31-36-24-6-4-5-23(34)29(24)38(31)16-42-26/h4-15H,16H2,1-3H3,(H,35,39)
InChIKeyNWUMRAIYBJTFJP-UHFFFAOYSA-N
XLogP6.17
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.63
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(8-fluoro-6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-(8-fluoro-6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71509682) is 5-(8-fluoro-6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-(8-fluoro-6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-(8-fluoro-6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-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(-c3ccc4c(c3)-c3nc5cccc(F)c5n3CO4)cc12.
What is the InChIKey of 5-(8-fluoro-6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is NWUMRAIYBJTFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F2N4O5S/c1-35-32(39)28-21-14-20(25(37(2)44(3,40)41)15-27(21)43-30(28)17-7-10-19(33)11-8-17)18-9-12-26-22(13-18)31-36-24-6-4-5-23(34)29(24)38(31)16-42-26/h4-15H,16H2,1-3H3,(H,35,39).
What are the key properties of 5-(8-fluoro-6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-(8-fluoro-6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 614.63 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(8-fluoro-6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71509682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).