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-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide

C32H25FN6O5S — CID 78318216

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-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-n2ccc(C)cc2=O)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C32H25FN6O5S/c1-17-10-11-38(28(40)12-17)32-29(31(41)34-2)20-13-19(25(15-27(20)44-32)37(3)45(4,42)43)22-8-9-23-30(36-22)26-14-18-21(33)6-5-7-24(18)39(26)16-35-23/h5-16H,1-4H3,(H,34,41)
InChIKeyVZPYTQNXLSTTDS-UHFFFAOYSA-N
MW624.65 g/mol
LogP4.80
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-(4-methyl-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-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide (PubChem CID 78318216) has the molecular formula C32H25FN6O5S and a molecular weight of 624.65 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-(4-methyl-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-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide
PubChem CID78318216
Molecular FormulaC32H25FN6O5S
Molecular Weight624.65 g/mol
Exact Mass624.16
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-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-n2ccc(C)cc2=O)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C32H25FN6O5S/c1-17-10-11-38(28(40)12-17)32-29(31(41)34-2)20-13-19(25(15-27(20)44-32)37(3)45(4,42)43)22-8-9-23-30(36-22)26-14-18-21(33)6-5-7-24(18)39(26)16-35-23/h5-16H,1-4H3,(H,34,41)
InChIKeyVZPYTQNXLSTTDS-UHFFFAOYSA-N
XLogP4.80
TPSA131.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.65
LogP ≤ 54.80
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-(4-methyl-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-(4-methyl-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-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide (CID 78318216) 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-(4-methyl-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-(4-methyl-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-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide is CNC(=O)c1c(-n2ccc(C)cc2=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-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide?
The InChIKey is VZPYTQNXLSTTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN6O5S/c1-17-10-11-38(28(40)12-17)32-29(31(41)34-2)20-13-19(25(15-27(20)44-32)37(3)45(4,42)43)22-8-9-23-30(36-22)26-14-18-21(33)6-5-7-24(18)39(26)16-35-23/h5-16H,1-4H3,(H,34,41).
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-(4-methyl-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-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide has a molecular weight of 624.65 g/mol, XLogP of 4.80, 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-(4-methyl-2-oxo-1-pyridinyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 78318216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).