5-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C33H25F2N3O5S — CID 71509398

IUPAC5-(11-fluoro-6H-indolo[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)-c3cc5c(F)cccc5n3CO4)cc12
InChIInChI=1S/C33H25F2N3O5S/c1-36-33(39)31-24-14-21(27(37(2)44(3,40)41)16-30(24)43-32(31)18-7-10-20(34)11-8-18)19-9-12-29-23(13-19)28-15-22-25(35)5-4-6-26(22)38(28)17-42-29/h4-16H,17H2,1-3H3,(H,36,39)
InChIKeyYXLBKOIWTSTGMZ-UHFFFAOYSA-N
MW613.64 g/mol
LogP6.77
Rot. Bonds5

About 5-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71509398) has the molecular formula C33H25F2N3O5S and a molecular weight of 613.64 g/mol. Its IUPAC name is 5-(11-fluoro-6H-indolo[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-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71509398
Molecular FormulaC33H25F2N3O5S
Molecular Weight613.64 g/mol
Exact Mass613.15
IUPAC Name5-(11-fluoro-6H-indolo[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)-c3cc5c(F)cccc5n3CO4)cc12
InChIInChI=1S/C33H25F2N3O5S/c1-36-33(39)31-24-14-21(27(37(2)44(3,40)41)16-30(24)43-32(31)18-7-10-20(34)11-8-18)19-9-12-29-23(13-19)28-15-22-25(35)5-4-6-26(22)38(28)17-42-29/h4-16H,17H2,1-3H3,(H,36,39)
InChIKeyYXLBKOIWTSTGMZ-UHFFFAOYSA-N
XLogP6.77
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 56.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(11-fluoro-6H-indolo[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-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71509398) is 5-(11-fluoro-6H-indolo[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-(11-fluoro-6H-indolo[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-(11-fluoro-6H-indolo[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)-c3cc5c(F)cccc5n3CO4)cc12.
What is the InChIKey of 5-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is YXLBKOIWTSTGMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25F2N3O5S/c1-36-33(39)31-24-14-21(27(37(2)44(3,40)41)16-30(24)43-32(31)18-7-10-20(34)11-8-18)19-9-12-29-23(13-19)28-15-22-25(35)5-4-6-26(22)38(28)17-42-29/h4-16H,17H2,1-3H3,(H,36,39).
What are the key properties of 5-(11-fluoro-6H-indolo[1,2-c][1,3]benzoxazin-2-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-(11-fluoro-6H-indolo[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 613.64 g/mol, XLogP of 6.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(11-fluoro-6H-indolo[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 71509398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).