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

C32H25FN4O5S — CID 71509544

IUPAC5-(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)-c3nc5ccccc5n3CO4)cc12
InChIInChI=1S/C32H25FN4O5S/c1-34-32(38)29-22-15-21(19-10-13-27-23(14-19)31-35-24-6-4-5-7-25(24)37(31)17-41-27)26(36(2)43(3,39)40)16-28(22)42-30(29)18-8-11-20(33)12-9-18/h4-16H,17H2,1-3H3,(H,34,38)
InChIKeyDBVUXOKCGRUEOZ-UHFFFAOYSA-N
MW596.64 g/mol
LogP6.03
Rot. Bonds5

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

5-(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 71509544) has the molecular formula C32H25FN4O5S and a molecular weight of 596.64 g/mol. Its IUPAC name is 5-(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-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71509544
Molecular FormulaC32H25FN4O5S
Molecular Weight596.64 g/mol
Exact Mass596.15
IUPAC Name5-(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)-c3nc5ccccc5n3CO4)cc12
InChIInChI=1S/C32H25FN4O5S/c1-34-32(38)29-22-15-21(19-10-13-27-23(14-19)31-35-24-6-4-5-7-25(24)37(31)17-41-27)26(36(2)43(3,39)40)16-28(22)42-30(29)18-8-11-20(33)12-9-18/h4-16H,17H2,1-3H3,(H,34,38)
InChIKeyDBVUXOKCGRUEOZ-UHFFFAOYSA-N
XLogP6.03
TPSA106.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 5-(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-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71509544) is 5-(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-(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-(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)-c3nc5ccccc5n3CO4)cc12.
What is the InChIKey of 5-(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 DBVUXOKCGRUEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN4O5S/c1-34-32(38)29-22-15-21(19-10-13-27-23(14-19)31-35-24-6-4-5-7-25(24)37(31)17-41-27)26(36(2)43(3,39)40)16-28(22)42-30(29)18-8-11-20(33)12-9-18/h4-16H,17H2,1-3H3,(H,34,38).
What are the key properties of 5-(6H-benzimidazolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-(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 596.64 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(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 71509544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).