6-(dimethylamino)-5-[15-fluoro-9-(methylsulfanylmethyl)-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C34H27F2N5O2S — CID 144681614

IUPAC6-(dimethylamino)-5-[15-fluoro-9-(methylsulfanylmethyl)-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)C)c(-c3cc4c(cn3)nc(CSC)n3c5cccc(F)c5cc43)cc12
InChIInChI=1S/C34H27F2N5O2S/c1-37-34(42)32-23-12-21(28(40(2)3)15-30(23)43-33(32)18-8-10-19(35)11-9-18)25-13-22-26(16-38-25)39-31(17-44-4)41-27-7-5-6-24(36)20(27)14-29(22)41/h5-16H,17H2,1-4H3,(H,37,42)
InChIKeyVNHYBDFKWLIVOM-UHFFFAOYSA-N
MW607.69 g/mol
LogP7.68
Rot. Bonds6

About 6-(dimethylamino)-5-[15-fluoro-9-(methylsulfanylmethyl)-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

6-(dimethylamino)-5-[15-fluoro-9-(methylsulfanylmethyl)-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 144681614) has the molecular formula C34H27F2N5O2S and a molecular weight of 607.69 g/mol. Its IUPAC name is 6-(dimethylamino)-5-[15-fluoro-9-(methylsulfanylmethyl)-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name6-(dimethylamino)-5-[15-fluoro-9-(methylsulfanylmethyl)-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
PubChem CID144681614
Molecular FormulaC34H27F2N5O2S
Molecular Weight607.69 g/mol
Exact Mass607.19
IUPAC Name6-(dimethylamino)-5-[15-fluoro-9-(methylsulfanylmethyl)-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)C)c(-c3cc4c(cn3)nc(CSC)n3c5cccc(F)c5cc43)cc12
InChIInChI=1S/C34H27F2N5O2S/c1-37-34(42)32-23-12-21(28(40(2)3)15-30(23)43-33(32)18-8-10-19(35)11-9-18)25-13-22-26(16-38-25)39-31(17-44-4)41-27-7-5-6-24(36)20(27)14-29(22)41/h5-16H,17H2,1-4H3,(H,37,42)
InChIKeyVNHYBDFKWLIVOM-UHFFFAOYSA-N
XLogP7.68
TPSA75.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.69
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-(dimethylamino)-5-[15-fluoro-9-(methylsulfanylmethyl)-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

5-[15-fluoro-9-[(3-hydroxy-3-methylazetidin-1-yl)methyl]-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 86303556
5-[15-fluoro-9-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 86303863
5-[15-fluoro-9-[[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 86304646
5-[15-fluoro-9-(methylsulfonylmethyl)-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 86303086
5-[15-fluoro-9-(2-hydroxyethyl)-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 78318947
5-[9-[[ethyl(methyl)amino]methyl]-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 144679801
ethane;5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide;methylsulfinylmethane
CID 144679817
5-[15-fluoro-9-[(3-fluoroazetidin-1-yl)methyl]-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide
CID 144679814
5-[9-[(4,4-difluoropiperidin-1-yl)methyl]-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 78318270
6-(ethylsulfonylamino)-2-(4-fluorophenyl)-5-(15-fluoro-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl)-N-methyl-1-benzofuran-3-carboxamide
CID 118589295
5-(15-fluoro-9-methyl-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)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 78318881
5-[9-[(3,5-dimethylmorpholin-4-yl)methyl]-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]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 123290213

Frequently Asked Questions

What is the IUPAC name of 6-(dimethylamino)-5-[15-fluoro-9-(methylsulfanylmethyl)-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The IUPAC name of 6-(dimethylamino)-5-[15-fluoro-9-(methylsulfanylmethyl)-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 144681614) is 6-(dimethylamino)-5-[15-fluoro-9-(methylsulfanylmethyl)-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.
What is the SMILES notation for 6-(dimethylamino)-5-[15-fluoro-9-(methylsulfanylmethyl)-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The canonical SMILES for 6-(dimethylamino)-5-[15-fluoro-9-(methylsulfanylmethyl)-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)C)c(-c3cc4c(cn3)nc(CSC)n3c5cccc(F)c5cc43)cc12.
What is the InChIKey of 6-(dimethylamino)-5-[15-fluoro-9-(methylsulfanylmethyl)-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
The InChIKey is VNHYBDFKWLIVOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27F2N5O2S/c1-37-34(42)32-23-12-21(28(40(2)3)15-30(23)43-33(32)18-8-10-19(35)11-9-18)25-13-22-26(16-38-25)39-31(17-44-4)41-27-7-5-6-24(36)20(27)14-29(22)41/h5-16H,17H2,1-4H3,(H,37,42).
What are the key properties of 6-(dimethylamino)-5-[15-fluoro-9-(methylsulfanylmethyl)-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?
6-(dimethylamino)-5-[15-fluoro-9-(methylsulfanylmethyl)-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 607.69 g/mol, XLogP of 7.68, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethylamino)-5-[15-fluoro-9-(methylsulfanylmethyl)-5,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,6,8,11(16),12,14-octaen-4-yl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144681614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).