5-(11-fluoro-6-(methylsulfonamidomethyl)-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide

C34H29F2N5O7S2 — CID 86728274

IUPAC5-[15-fluoro-9-(methanesulfonamidomethyl)-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)C1=C(OC2=CC(=C(C=C21)C3=NC4=C(C=C3)OC(N5C4=CC6=C5C=CC=C6F)CNS(=O)(=O)C)N(C)S(=O)(=O)C)C7=CC=C(C=C7)F
InChIInChI=1S/C34H29F2N5O7S2/c1-37-34(42)31-22-14-21(26(40(2)50(4,45)46)16-29(22)48-33(31)18-8-10-19(35)11-9-18)24-12-13-28-32(39-24)27-15-20-23(36)6-5-7-25(20)41(27)30(47-28)17-38-49(3,43)44/h5-16,30,38H,17H2,1-4H3,(H,37,42)
InChIKeyAWEQYVSYQYQUJC-UHFFFAOYSA-N
MW721.80 g/mol
LogP3.90
Rot. Bonds8

About 5-(11-fluoro-6-(methylsulfonamidomethyl)-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide

5-(11-fluoro-6-(methylsulfonamidomethyl)-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide (PubChem CID 86728274) has the molecular formula C34H29F2N5O7S2 and a molecular weight of 721.80 g/mol. Its IUPAC name is 5-[15-fluoro-9-(methanesulfonamidomethyl)-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-(11-fluoro-6-(methylsulfonamidomethyl)-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide
PubChem CID86728274
Molecular FormulaC34H29F2N5O7S2
Molecular Weight721.80 g/mol
Exact Mass721.15
IUPAC Name5-[15-fluoro-9-(methanesulfonamidomethyl)-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)C1=C(OC2=CC(=C(C=C21)C3=NC4=C(C=C3)OC(N5C4=CC6=C5C=CC=C6F)CNS(=O)(=O)C)N(C)S(=O)(=O)C)C7=CC=C(C=C7)F
InChIInChI=1S/C34H29F2N5O7S2/c1-37-34(42)31-22-14-21(26(40(2)50(4,45)46)16-29(22)48-33(31)18-8-10-19(35)11-9-18)24-12-13-28-32(39-24)27-15-20-23(36)6-5-7-25(20)41(27)30(47-28)17-38-49(3,43)44/h5-16,30,38H,17H2,1-4H3,(H,37,42)
InChIKeyAWEQYVSYQYQUJC-UHFFFAOYSA-N
XLogP3.90
TPSA170.00 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms50
Complexity1460

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.80
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 5-(11-fluoro-6-(methylsulfonamidomethyl)-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(11-fluoro-6-(methylsulfonamidomethyl)-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide?
The IUPAC name of 5-(11-fluoro-6-(methylsulfonamidomethyl)-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide (CID 86728274) is 5-[15-fluoro-9-(methanesulfonamidomethyl)-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-(11-fluoro-6-(methylsulfonamidomethyl)-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide?
The canonical SMILES for 5-(11-fluoro-6-(methylsulfonamidomethyl)-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide is CNC(=O)C1=C(OC2=CC(=C(C=C21)C3=NC4=C(C=C3)OC(N5C4=CC6=C5C=CC=C6F)CNS(=O)(=O)C)N(C)S(=O)(=O)C)C7=CC=C(C=C7)F.
What is the InChIKey of 5-(11-fluoro-6-(methylsulfonamidomethyl)-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide?
The InChIKey is AWEQYVSYQYQUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F2N5O7S2/c1-37-34(42)31-22-14-21(26(40(2)50(4,45)46)16-29(22)48-33(31)18-8-10-19(35)11-9-18)24-12-13-28-32(39-24)27-15-20-23(36)6-5-7-25(20)41(27)30(47-28)17-38-49(3,43)44/h5-16,30,38H,17H2,1-4H3,(H,37,42).
What are the key properties of 5-(11-fluoro-6-(methylsulfonamidomethyl)-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide?
5-(11-fluoro-6-(methylsulfonamidomethyl)-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide has a molecular weight of 721.80 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(11-fluoro-6-(methylsulfonamidomethyl)-6H-pyrido[2',3':5,6][1,3]oxazino[3,4-a]indol-2-yl)-2-(4-fluorophenyl)-N-methyl-6-(N-methylmethylsulfonamido)benzofuran-3-carboxamide is sourced from PubChem (CID 86728274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).