2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(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)-1-benzofuran-3-carboxamide

C32H25FN4O5S — CID 89435018

IUPAC2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(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)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(c3)-c3nc5ccccn5c3CO4)cc12
InChIInChI=1S/C32H25FN4O5S/c1-34-32(38)29-22-15-21(19-9-12-26-23(14-19)30-25(17-41-26)37-13-5-4-6-28(37)35-30)24(36(2)43(3,39)40)16-27(22)42-31(29)18-7-10-20(33)11-8-18/h4-16H,17H2,1-3H3,(H,34,38)
InChIKeyFOELMWBMOUGCTM-UHFFFAOYSA-N
MW596.64 g/mol
LogP5.87
Rot. Bonds5

About 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(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)-1-benzofuran-3-carboxamide

2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(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)-1-benzofuran-3-carboxamide (PubChem CID 89435018) has the molecular formula C32H25FN4O5S and a molecular weight of 596.64 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(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)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(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)-1-benzofuran-3-carboxamide
PubChem CID89435018
Molecular FormulaC32H25FN4O5S
Molecular Weight596.64 g/mol
Exact Mass596.15
IUPAC Name2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(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)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(c3)-c3nc5ccccn5c3CO4)cc12
InChIInChI=1S/C32H25FN4O5S/c1-34-32(38)29-22-15-21(19-9-12-26-23(14-19)30-25(17-41-26)37-13-5-4-6-28(37)35-30)24(36(2)43(3,39)40)16-27(22)42-31(29)18-7-10-20(33)11-8-18/h4-16H,17H2,1-3H3,(H,34,38)
InChIKeyFOELMWBMOUGCTM-UHFFFAOYSA-N
XLogP5.87
TPSA106.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.64
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(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)-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

4-bromo-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(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)-1-benzofuran-3-carboxamide;methane
CID 159138232
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-12,18-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2(7),3,5,13,15,17-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 89434868
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,16,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,10,12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 89435031
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-[3-(1-oxoisoquinolin-2-yl)phenyl]-1-benzofuran-3-carboxamide
CID 71141984
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(2-phenyl-3H-benzimidazol-5-yl)-1-benzofuran-3-carboxamide
CID 71509680
2-(4-fluorophenyl)-5-(6-imidazo[1,2-a]pyridin-2-yl-5-methoxy-2-pyridinyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 89436595
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(3-phenyl-1,2-benzoxazol-5-yl)-1-benzofuran-3-carboxamide
CID 71295319
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-([1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-benzofuran-3-carboxamide
CID 71295341
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-3,15,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,11(16),12,14-heptaen-4-yl)-1-benzofuran-3-carboxamide
CID 71543480
2-(4-fluorophenyl)-5-[6-(1H-indol-2-yl)-5-methoxy-2-pyridinyl]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71509848
5-(14,15-difluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71543671
5-[3-(4-chloro-1,3-benzoxazol-2-yl)-5-fluorophenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123235627

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(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)-1-benzofuran-3-carboxamide?
The IUPAC name of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(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)-1-benzofuran-3-carboxamide (CID 89435018) is 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(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)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(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)-1-benzofuran-3-carboxamide?
The canonical SMILES for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(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)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(c3)-c3nc5ccccn5c3CO4)cc12.
What is the InChIKey of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(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)-1-benzofuran-3-carboxamide?
The InChIKey is FOELMWBMOUGCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN4O5S/c1-34-32(38)29-22-15-21(19-9-12-26-23(14-19)30-25(17-41-26)37-13-5-4-6-28(37)35-30)24(36(2)43(3,39)40)16-27(22)42-31(29)18-7-10-20(33)11-8-18/h4-16H,17H2,1-3H3,(H,34,38).
What are the key properties of 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(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)-1-benzofuran-3-carboxamide?
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(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)-1-benzofuran-3-carboxamide has a molecular weight of 596.64 g/mol, XLogP of 5.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(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)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 89435018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).