5-[15-fluoro-9-(hydroxymethyl)-8-oxa-5,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C33H26F2N4O6S — CID 89434860

IUPAC5-[15-fluoro-9-(hydroxymethyl)-8-oxa-5,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-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(-c3cc4c(cn3)OC(CO)n3c-4cc4c(F)cccc43)cc12
InChIInChI=1S/C33H26F2N4O6S/c1-36-33(41)31-22-11-20(26(38(2)46(3,42)43)14-28(22)45-32(31)17-7-9-18(34)10-8-17)24-12-21-27-13-19-23(35)5-4-6-25(19)39(27)30(16-40)44-29(21)15-37-24/h4-15,30,40H,16H2,1-3H3,(H,36,41)
InChIKeyIGLDGEOGVDCZEA-UHFFFAOYSA-N
MW644.66 g/mol
LogP5.70
Rot. Bonds6

About 5-[15-fluoro-9-(hydroxymethyl)-8-oxa-5,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-[15-fluoro-9-(hydroxymethyl)-8-oxa-5,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 89434860) has the molecular formula C33H26F2N4O6S and a molecular weight of 644.66 g/mol. Its IUPAC name is 5-[15-fluoro-9-(hydroxymethyl)-8-oxa-5,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-[15-fluoro-9-(hydroxymethyl)-8-oxa-5,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID89434860
Molecular FormulaC33H26F2N4O6S
Molecular Weight644.66 g/mol
Exact Mass644.15
IUPAC Name5-[15-fluoro-9-(hydroxymethyl)-8-oxa-5,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-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(-c3cc4c(cn3)OC(CO)n3c-4cc4c(F)cccc43)cc12
InChIInChI=1S/C33H26F2N4O6S/c1-36-33(41)31-22-11-20(26(38(2)46(3,42)43)14-28(22)45-32(31)17-7-9-18(34)10-8-17)24-12-21-27-13-19-23(35)5-4-6-25(19)39(27)30(16-40)44-29(21)15-37-24/h4-15,30,40H,16H2,1-3H3,(H,36,41)
InChIKeyIGLDGEOGVDCZEA-UHFFFAOYSA-N
XLogP5.70
TPSA126.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.66
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[15-fluoro-9-(hydroxymethyl)-8-oxa-5,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-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-[15-fluoro-9-(hydroxymethyl)-8-oxa-5,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-[15-fluoro-9-(hydroxymethyl)-8-oxa-5,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 89434860) is 5-[15-fluoro-9-(hydroxymethyl)-8-oxa-5,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(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-[15-fluoro-9-(hydroxymethyl)-8-oxa-5,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-[15-fluoro-9-(hydroxymethyl)-8-oxa-5,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-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(-c3cc4c(cn3)OC(CO)n3c-4cc4c(F)cccc43)cc12.
What is the InChIKey of 5-[15-fluoro-9-(hydroxymethyl)-8-oxa-5,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is IGLDGEOGVDCZEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F2N4O6S/c1-36-33(41)31-22-11-20(26(38(2)46(3,42)43)14-28(22)45-32(31)17-7-9-18(34)10-8-17)24-12-21-27-13-19-23(35)5-4-6-25(19)39(27)30(16-40)44-29(21)15-37-24/h4-15,30,40H,16H2,1-3H3,(H,36,41).
What are the key properties of 5-[15-fluoro-9-(hydroxymethyl)-8-oxa-5,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-[15-fluoro-9-(hydroxymethyl)-8-oxa-5,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 644.66 g/mol, XLogP of 5.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[15-fluoro-9-(hydroxymethyl)-8-oxa-5,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 89434860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).