5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide

C31H23FN6O5S — CID 78318215

IUPAC5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-n2ccccc2=O)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C31H23FN6O5S/c1-33-30(40)28-19-13-18(24(36(2)44(3,41)42)15-26(19)43-31(28)37-12-5-4-9-27(37)39)21-10-11-22-29(35-21)25-14-17-20(32)7-6-8-23(17)38(25)16-34-22/h4-16H,1-3H3,(H,33,40)
InChIKeyCUTJLTMIKGTDGV-UHFFFAOYSA-N
MW610.63 g/mol
LogP4.49
Rot. Bonds5

About 5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide

5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide (PubChem CID 78318215) has the molecular formula C31H23FN6O5S and a molecular weight of 610.63 g/mol. Its IUPAC name is 5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide
PubChem CID78318215
Molecular FormulaC31H23FN6O5S
Molecular Weight610.63 g/mol
Exact Mass610.14
IUPAC Name5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-n2ccccc2=O)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C31H23FN6O5S/c1-33-30(40)28-19-13-18(24(36(2)44(3,41)42)15-26(19)43-31(28)37-12-5-4-9-27(37)39)21-10-11-22-29(35-21)25-14-17-20(32)7-6-8-23(17)38(25)16-34-22/h4-16H,1-3H3,(H,33,40)
InChIKeyCUTJLTMIKGTDGV-UHFFFAOYSA-N
XLogP4.49
TPSA131.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.63
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide?
The IUPAC name of 5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide (CID 78318215) is 5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-n2ccccc2=O)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12.
What is the InChIKey of 5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide?
The InChIKey is CUTJLTMIKGTDGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23FN6O5S/c1-33-30(40)28-19-13-18(24(36(2)44(3,41)42)15-26(19)43-31(28)37-12-5-4-9-27(37)39)21-10-11-22-29(35-21)25-14-17-20(32)7-6-8-23(17)38(25)16-34-22/h4-16H,1-3H3,(H,33,40).
What are the key properties of 5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide?
5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide has a molecular weight of 610.63 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(15-fluoro-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 78318215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).