5-(10,10-difluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

C35H28F3N3O5S — CID 71543547

IUPAC5-(10,10-difluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-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)-c3cc5ccccc5n3CC(F)(F)CO4)cc12
InChIInChI=1S/C35H28F3N3O5S/c1-39-34(42)32-26-16-24(28(40(2)47(3,43)44)17-31(26)46-33(32)20-8-11-23(36)12-9-20)21-10-13-30-25(14-21)29-15-22-6-4-5-7-27(22)41(29)18-35(37,38)19-45-30/h4-17H,18-19H2,1-3H3,(H,39,42)
InChIKeyHQWRORREXTUOOV-UHFFFAOYSA-N
MW659.69 g/mol
LogP7.31
Rot. Bonds5

About 5-(10,10-difluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide

5-(10,10-difluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 71543547) has the molecular formula C35H28F3N3O5S and a molecular weight of 659.69 g/mol. Its IUPAC name is 5-(10,10-difluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-(10,10-difluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
PubChem CID71543547
Molecular FormulaC35H28F3N3O5S
Molecular Weight659.69 g/mol
Exact Mass659.17
IUPAC Name5-(10,10-difluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-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)-c3cc5ccccc5n3CC(F)(F)CO4)cc12
InChIInChI=1S/C35H28F3N3O5S/c1-39-34(42)32-26-16-24(28(40(2)47(3,43)44)17-31(26)46-33(32)20-8-11-23(36)12-9-20)21-10-13-30-25(14-21)29-15-22-6-4-5-7-27(22)41(29)18-35(37,38)19-45-30/h4-17H,18-19H2,1-3H3,(H,39,42)
InChIKeyHQWRORREXTUOOV-UHFFFAOYSA-N
XLogP7.31
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.69
LogP ≤ 57.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-(10,10-difluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-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-(10,10-difluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-(10,10-difluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide (CID 71543547) is 5-(10,10-difluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-(10,10-difluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-(10,10-difluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-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)-c3cc5ccccc5n3CC(F)(F)CO4)cc12.
What is the InChIKey of 5-(10,10-difluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is HQWRORREXTUOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F3N3O5S/c1-39-34(42)32-26-16-24(28(40(2)47(3,43)44)17-31(26)46-33(32)20-8-11-23(36)12-9-20)21-10-13-30-25(14-21)29-15-22-6-4-5-7-27(22)41(29)18-35(37,38)19-45-30/h4-17H,18-19H2,1-3H3,(H,39,42).
What are the key properties of 5-(10,10-difluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide?
5-(10,10-difluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 659.69 g/mol, XLogP of 7.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(10,10-difluoro-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13,15,17-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 71543547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).