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

C31H24FN5O5S — CID 71543596

IUPAC2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-5,10,12-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc4c(cn3)OCn3c-4cc4cccnc43)cc12
InChIInChI=1S/C31H24FN5O5S/c1-33-31(38)28-22-12-20(23-13-21-25-11-18-5-4-10-34-30(18)37(25)16-41-27(21)15-35-23)24(36(2)43(3,39)40)14-26(22)42-29(28)17-6-8-19(32)9-7-17/h4-15H,16H2,1-3H3,(H,33,38)
InChIKeyWWMXOYSIYGSWKR-UHFFFAOYSA-N
MW597.63 g/mol
LogP5.42
Rot. Bonds5

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

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-5,10,12-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide (PubChem CID 71543596) has the molecular formula C31H24FN5O5S and a molecular weight of 597.63 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-5,10,12-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-5,10,12-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide
PubChem CID71543596
Molecular FormulaC31H24FN5O5S
Molecular Weight597.63 g/mol
Exact Mass597.15
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-5,10,12-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc4c(cn3)OCn3c-4cc4cccnc43)cc12
InChIInChI=1S/C31H24FN5O5S/c1-33-31(38)28-22-12-20(23-13-21-25-11-18-5-4-10-34-30(18)37(25)16-41-27(21)15-35-23)24(36(2)43(3,39)40)14-26(22)42-29(28)17-6-8-19(32)9-7-17/h4-15H,16H2,1-3H3,(H,33,38)
InChIKeyWWMXOYSIYGSWKR-UHFFFAOYSA-N
XLogP5.42
TPSA119.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.63
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-5,10,12-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-5,10,12-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide (CID 71543596) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-5,10,12-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-5,10,12-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-5,10,12-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc4c(cn3)OCn3c-4cc4cccnc43)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-5,10,12-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide?
The InChIKey is WWMXOYSIYGSWKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24FN5O5S/c1-33-31(38)28-22-12-20(23-13-21-25-11-18-5-4-10-34-30(18)37(25)16-41-27(21)15-35-23)24(36(2)43(3,39)40)14-26(22)42-29(28)17-6-8-19(32)9-7-17/h4-15H,16H2,1-3H3,(H,33,38).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-5,10,12-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-5,10,12-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide has a molecular weight of 597.63 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-5,10,12-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71543596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).