5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C32H23FN6O5S — CID 71543412

IUPAC5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-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(-c3cnc4c(n3)-c3cc5c(C#N)cccc5n3CO4)cc12
InChIInChI=1S/C32H23FN6O5S/c1-35-31(40)28-22-11-21(25(38(2)45(3,41)42)13-27(22)44-30(28)17-7-9-19(33)10-8-17)23-15-36-32-29(37-23)26-12-20-18(14-34)5-4-6-24(20)39(26)16-43-32/h4-13,15H,16H2,1-3H3,(H,35,40)
InChIKeyZMJRHYQUCHVNCJ-UHFFFAOYSA-N
MW622.64 g/mol
LogP5.29
Rot. Bonds5

About 5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71543412) has the molecular formula C32H23FN6O5S and a molecular weight of 622.64 g/mol. Its IUPAC name is 5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71543412
Molecular FormulaC32H23FN6O5S
Molecular Weight622.64 g/mol
Exact Mass622.14
IUPAC Name5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-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(-c3cnc4c(n3)-c3cc5c(C#N)cccc5n3CO4)cc12
InChIInChI=1S/C32H23FN6O5S/c1-35-31(40)28-22-11-21(25(38(2)45(3,41)42)13-27(22)44-30(28)17-7-9-19(33)10-8-17)23-15-36-32-29(37-23)26-12-20-18(14-34)5-4-6-24(20)39(26)16-43-32/h4-13,15H,16H2,1-3H3,(H,35,40)
InChIKeyZMJRHYQUCHVNCJ-UHFFFAOYSA-N
XLogP5.29
TPSA143.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.64
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-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-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71543412) is 5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-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(-c3cnc4c(n3)-c3cc5c(C#N)cccc5n3CO4)cc12.
What is the InChIKey of 5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is ZMJRHYQUCHVNCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23FN6O5S/c1-35-31(40)28-22-11-21(25(38(2)45(3,41)42)13-27(22)44-30(28)17-7-9-19(33)10-8-17)23-15-36-32-29(37-23)26-12-20-18(14-34)5-4-6-24(20)39(26)16-43-32/h4-13,15H,16H2,1-3H3,(H,35,40).
What are the key properties of 5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 622.64 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(15-cyano-8-oxa-3,6,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11,13,15-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71543412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).