5-(15-fluoro-5-methoxy-8-oxa-3,10-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 71543426

IUPAC5-(15-fluoro-5-methoxy-8-oxa-3,10-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(-c3nc4c(cc3OC)OCn3c-4cc4c(F)cccc43)cc12
InChIInChI=1S/C33H26F2N4O6S/c1-36-33(40)29-21-12-20(24(38(2)46(4,41)42)14-26(21)45-32(29)17-8-10-18(34)11-9-17)30-27(43-3)15-28-31(37-30)25-13-19-22(35)6-5-7-23(19)39(25)16-44-28/h5-15H,16H2,1-4H3,(H,36,40)
InChIKeyJUOAEEAJFKINEX-UHFFFAOYSA-N
MW644.66 g/mol
LogP6.18
Rot. Bonds6

About 5-(15-fluoro-5-methoxy-8-oxa-3,10-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-5-methoxy-8-oxa-3,10-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 71543426) has the molecular formula C33H26F2N4O6S and a molecular weight of 644.66 g/mol. Its IUPAC name is 5-(15-fluoro-5-methoxy-8-oxa-3,10-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-5-methoxy-8-oxa-3,10-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 CID71543426
Molecular FormulaC33H26F2N4O6S
Molecular Weight644.66 g/mol
Exact Mass644.15
IUPAC Name5-(15-fluoro-5-methoxy-8-oxa-3,10-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(-c3nc4c(cc3OC)OCn3c-4cc4c(F)cccc43)cc12
InChIInChI=1S/C33H26F2N4O6S/c1-36-33(40)29-21-12-20(24(38(2)46(4,41)42)14-26(21)45-32(29)17-8-10-18(34)11-9-17)30-27(43-3)15-28-31(37-30)25-13-19-22(35)6-5-7-23(19)39(25)16-44-28/h5-15H,16H2,1-4H3,(H,36,40)
InChIKeyJUOAEEAJFKINEX-UHFFFAOYSA-N
XLogP6.18
TPSA115.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.66
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(15-fluoro-5-methoxy-8-oxa-3,10-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-5-methoxy-8-oxa-3,10-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-5-methoxy-8-oxa-3,10-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 71543426) is 5-(15-fluoro-5-methoxy-8-oxa-3,10-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-5-methoxy-8-oxa-3,10-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-5-methoxy-8-oxa-3,10-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(-c3nc4c(cc3OC)OCn3c-4cc4c(F)cccc43)cc12.
What is the InChIKey of 5-(15-fluoro-5-methoxy-8-oxa-3,10-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 JUOAEEAJFKINEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F2N4O6S/c1-36-33(40)29-21-12-20(24(38(2)46(4,41)42)14-26(21)45-32(29)17-8-10-18(34)11-9-17)30-27(43-3)15-28-31(37-30)25-13-19-22(35)6-5-7-23(19)39(25)16-44-28/h5-15H,16H2,1-4H3,(H,36,40).
What are the key properties of 5-(15-fluoro-5-methoxy-8-oxa-3,10-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-5-methoxy-8-oxa-3,10-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 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(15-fluoro-5-methoxy-8-oxa-3,10-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 71543426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).