5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide

C33H26F3N5O5S — CID 118886635

IUPAC5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCF)S(C)(=O)=O)c(-c3ncc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12
InChIInChI=1S/C33H26F3N5O5S/c1-37-33(42)29-22-13-21(32-38-16-28-30(39-32)26-14-20-23(36)5-3-6-24(20)40(26)17-45-28)25(41(12-4-11-34)47(2,43)44)15-27(22)46-31(29)18-7-9-19(35)10-8-18/h3,5-10,13-16H,4,11-12,17H2,1-2H3,(H,37,42)
InChIKeyJNNLLHHUUQFNNG-UHFFFAOYSA-N
MW661.66 g/mol
LogP6.29
Rot. Bonds8

About 5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide

5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 118886635) has the molecular formula C33H26F3N5O5S and a molecular weight of 661.66 g/mol. Its IUPAC name is 5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
PubChem CID118886635
Molecular FormulaC33H26F3N5O5S
Molecular Weight661.66 g/mol
Exact Mass661.16
IUPAC Name5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCF)S(C)(=O)=O)c(-c3ncc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12
InChIInChI=1S/C33H26F3N5O5S/c1-37-33(42)29-22-13-21(32-38-16-28-30(39-32)26-14-20-23(36)5-3-6-24(20)40(26)17-45-28)25(41(12-4-11-34)47(2,43)44)15-27(22)46-31(29)18-7-9-19(35)10-8-18/h3,5-10,13-16H,4,11-12,17H2,1-2H3,(H,37,42)
InChIKeyJNNLLHHUUQFNNG-UHFFFAOYSA-N
XLogP6.29
TPSA119.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.66
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide (CID 118886635) is 5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCCF)S(C)(=O)=O)c(-c3ncc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12.
What is the InChIKey of 5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is JNNLLHHUUQFNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N5O5S/c1-37-33(42)29-22-13-21(32-38-16-28-30(39-32)26-14-20-23(36)5-3-6-24(20)40(26)17-45-28)25(41(12-4-11-34)47(2,43)44)15-27(22)46-31(29)18-7-9-19(35)10-8-18/h3,5-10,13-16H,4,11-12,17H2,1-2H3,(H,37,42).
What are the key properties of 5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide?
5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 661.66 g/mol, XLogP of 6.29, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(15-fluoro-8-oxa-3,5,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-6-[3-fluoropropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 118886635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).