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

C35H30F2N4O3S — CID 138645522

IUPAC5-(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
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CCCC4)cc12
InChIInChI=1S/C35H30F2N4O3S/c1-38-35(42)32-25-17-24(29(40(2)45(3)43)19-31(25)44-34(32)21-10-13-22(36)14-11-21)27-15-12-20-7-4-5-16-41-28-9-6-8-26(37)23(28)18-30(41)33(20)39-27/h6,8-15,17-19H,4-5,7,16H2,1-3H3,(H,38,42)
InChIKeyANSSEHUIAIOKHK-UHFFFAOYSA-N
MW624.71 g/mol
LogP7.49
Rot. Bonds5

About 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

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 (PubChem CID 138645522) has the molecular formula C35H30F2N4O3S and a molecular weight of 624.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID138645522
Molecular FormulaC35H30F2N4O3S
Molecular Weight624.71 g/mol
Exact Mass624.20
IUPAC Name5-(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
SMILESCNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CCCC4)cc12
InChIInChI=1S/C35H30F2N4O3S/c1-38-35(42)32-25-17-24(29(40(2)45(3)43)19-31(25)44-34(32)21-10-13-22(36)14-11-21)27-15-12-20-7-4-5-16-41-28-9-6-8-26(37)23(28)18-30(41)33(20)39-27/h6,8-15,17-19H,4-5,7,16H2,1-3H3,(H,38,42)
InChIKeyANSSEHUIAIOKHK-UHFFFAOYSA-N
XLogP7.49
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.71
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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-(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
1-[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)-6-methyl-1-benzofuran-3-yl]ethanimine
CID 123954033
2-(4-fluorophenyl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfanyl)amino]-1-benzofuran-3-carboxamide
CID 144681513
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
4-[6-[2-(4-chlorophenyl)ethyl-sulfinatoamino]-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-5-yl]-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-heptaene
CID 86728301
5-[6-(azetidin-1-ylmethyl)-11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl]-2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide;ethane
CID 144681481
6-(dimethylamino)-5-(11-fluoro-5,6-dihydroindolo[1,2-h][1,7]naphthyridin-2-yl)-2-(4-fluorophenyl)-N-methylpyrazolo[1,5-a]pyridine-3-carboxamide
CID 144681451
2-(4-fluorophenyl)-5-(14-methoxy-3,10,15-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11(16),12,14-heptaen-4-yl)-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 90341179
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-(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)=O)c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CCCC4)cc12.
What is the InChIKey of 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?
The InChIKey is ANSSEHUIAIOKHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F2N4O3S/c1-38-35(42)32-25-17-24(29(40(2)45(3)43)19-31(25)44-34(32)21-10-13-22(36)14-11-21)27-15-12-20-7-4-5-16-41-28-9-6-8-26(37)23(28)18-30(41)33(20)39-27/h6,8-15,17-19H,4-5,7,16H2,1-3H3,(H,38,42).
What are the key properties of 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?
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 has a molecular weight of 624.71 g/mol, XLogP of 7.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138645522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).