5-(13-fluoro-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C32H24F2N4O5S — CID 89435010

IUPAC5-(13-fluoro-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-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(-c3ccc4c(c3)-c3nc5ccc(F)cn5c3CO4)cc12
InChIInChI=1S/C32H24F2N4O5S/c1-35-32(39)29-22-13-21(24(37(2)44(3,40)41)14-27(22)43-31(29)17-4-7-19(33)8-5-17)18-6-10-26-23(12-18)30-25(16-42-26)38-15-20(34)9-11-28(38)36-30/h4-15H,16H2,1-3H3,(H,35,39)
InChIKeyIOYPXIBVGWWLQK-UHFFFAOYSA-N
MW614.63 g/mol
LogP6.01
Rot. Bonds5

About 5-(13-fluoro-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-(13-fluoro-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 89435010) has the molecular formula C32H24F2N4O5S and a molecular weight of 614.63 g/mol. Its IUPAC name is 5-(13-fluoro-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-(13-fluoro-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID89435010
Molecular FormulaC32H24F2N4O5S
Molecular Weight614.63 g/mol
Exact Mass614.14
IUPAC Name5-(13-fluoro-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-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(-c3ccc4c(c3)-c3nc5ccc(F)cn5c3CO4)cc12
InChIInChI=1S/C32H24F2N4O5S/c1-35-32(39)29-22-13-21(24(37(2)44(3,40)41)14-27(22)43-31(29)17-4-7-19(33)8-5-17)18-6-10-26-23(12-18)30-25(16-42-26)38-15-20(34)9-11-28(38)36-30/h4-15H,16H2,1-3H3,(H,35,39)
InChIKeyIOYPXIBVGWWLQK-UHFFFAOYSA-N
XLogP6.01
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.63
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-(13-fluoro-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-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-(13-fluoro-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-(13-fluoro-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 89435010) is 5-(13-fluoro-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-(13-fluoro-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-(13-fluoro-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-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(-c3ccc4c(c3)-c3nc5ccc(F)cn5c3CO4)cc12.
What is the InChIKey of 5-(13-fluoro-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is IOYPXIBVGWWLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F2N4O5S/c1-35-32(39)29-22-13-21(24(37(2)44(3,40)41)14-27(22)43-31(29)17-4-7-19(33)8-5-17)18-6-10-26-23(12-18)30-25(16-42-26)38-15-20(34)9-11-28(38)36-30/h4-15H,16H2,1-3H3,(H,35,39).
What are the key properties of 5-(13-fluoro-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-(13-fluoro-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 614.63 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(13-fluoro-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 89435010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).