5-(15-fluoro-6-oxo-7,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide

C32H24F2N4O3S — CID 144764067

IUPAC5-(15-fluoro-6-oxo-7,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S)c(-c3cc4n(c(=O)c3)CCn3c-4cc4c(F)cccc43)cc12
InChIInChI=1S/C32H24F2N4O3S/c1-35-32(40)30-22-14-20(25(36(2)42)16-28(22)41-31(30)17-6-8-19(33)9-7-17)18-12-26-27-15-21-23(34)4-3-5-24(21)37(27)10-11-38(26)29(39)13-18/h3-9,12-16,42H,10-11H2,1-2H3,(H,35,40)
InChIKeyBCLIKLTYYKXIKQ-UHFFFAOYSA-N
MW582.63 g/mol
LogP6.48
Rot. Bonds4

About 5-(15-fluoro-6-oxo-7,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide

5-(15-fluoro-6-oxo-7,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide (PubChem CID 144764067) has the molecular formula C32H24F2N4O3S and a molecular weight of 582.63 g/mol. Its IUPAC name is 5-(15-fluoro-6-oxo-7,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide.

Molecular Properties

Compound Name5-(15-fluoro-6-oxo-7,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide
PubChem CID144764067
Molecular FormulaC32H24F2N4O3S
Molecular Weight582.63 g/mol
Exact Mass582.15
IUPAC Name5-(15-fluoro-6-oxo-7,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S)c(-c3cc4n(c(=O)c3)CCn3c-4cc4c(F)cccc43)cc12
InChIInChI=1S/C32H24F2N4O3S/c1-35-32(40)30-22-14-20(25(36(2)42)16-28(22)41-31(30)17-6-8-19(33)9-7-17)18-12-26-27-15-21-23(34)4-3-5-24(21)37(27)10-11-38(26)29(39)13-18/h3-9,12-16,42H,10-11H2,1-2H3,(H,35,40)
InChIKeyBCLIKLTYYKXIKQ-UHFFFAOYSA-N
XLogP6.48
TPSA72.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.63
LogP ≤ 56.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-(15-fluoro-6-oxo-7,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide with MolForge

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Related Compounds

5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-[6-(4-fluorophenoxy)-3-pyridinyl]-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide;methanol
CID 144679884
5-(16-fluoro-3,11-diazatetracyclo[9.7.0.02,7.012,17]octadeca-1(18),2(7),3,5,12(17),13,15-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide
CID 144681439
5-(17-fluoro-3,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2(7),3,5,13(18),14,16-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide
CID 138645522
5-[11-fluoro-6,6-bis(hydroxymethyl)indolo[1,2-c][1,3]benzoxazin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 71543623
5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-6-[2-hydroxypropyl(methylsulfonyl)amino]-N-methyl-1-benzofuran-3-carboxamide
CID 89435083
5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-2-(6-oxo-1H-pyridin-3-yl)-1-benzofuran-3-carboxamide
CID 144681438
5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-(3-methyl-2-oxoimidazolidin-1-yl)-1-benzofuran-3-carboxamide
CID 89435024
6-(ethylsulfonylamino)-5-(11-fluoro-5,6-dihydroindolo[2,1-a][2,6]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
CID 118573555
5-(15-fluoro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-(5-oxo-1H-1,2,4-triazol-4-yl)-1-benzofuran-3-carboxamide
CID 89434957
2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-5-(1-methyl-6-oxo-3-pyridinyl)-1-benzofuran-3-carboxamide
CID 144766208
5-[3-fluoro-5-(4-fluoro-1,3-benzoxazol-2-yl)phenyl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfinyl)amino]-1-benzofuran-3-carboxamide
CID 123862230
5-[15-fluoro-9-(methanesulfonamidomethyl)-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 86728274

Frequently Asked Questions

What is the IUPAC name of 5-(15-fluoro-6-oxo-7,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide?
The IUPAC name of 5-(15-fluoro-6-oxo-7,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide (CID 144764067) is 5-(15-fluoro-6-oxo-7,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide.
What is the SMILES notation for 5-(15-fluoro-6-oxo-7,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide?
The canonical SMILES for 5-(15-fluoro-6-oxo-7,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S)c(-c3cc4n(c(=O)c3)CCn3c-4cc4c(F)cccc43)cc12.
What is the InChIKey of 5-(15-fluoro-6-oxo-7,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide?
The InChIKey is BCLIKLTYYKXIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F2N4O3S/c1-35-32(40)30-22-14-20(25(36(2)42)16-28(22)41-31(30)17-6-8-19(33)9-7-17)18-12-26-27-15-21-23(34)4-3-5-24(21)37(27)10-11-38(26)29(39)13-18/h3-9,12-16,42H,10-11H2,1-2H3,(H,35,40).
What are the key properties of 5-(15-fluoro-6-oxo-7,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide?
5-(15-fluoro-6-oxo-7,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide has a molecular weight of 582.63 g/mol, XLogP of 6.48, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(15-fluoro-6-oxo-7,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2,4,11(16),12,14-hexaen-4-yl)-2-(4-fluorophenyl)-N-methyl-6-[methyl(sulfanyl)amino]-1-benzofuran-3-carboxamide is sourced from PubChem (CID 144764067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).