methyl 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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carboxylate

C28H22FN5O6S — CID 90333750

IUPACmethyl 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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carboxylate
SMILESCNC(=O)c1c(C(=O)OC)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C28H22FN5O6S/c1-30-27(35)24-16-10-15(21(33(2)41(4,37)38)12-23(16)40-26(24)28(36)39-3)18-8-9-19-25(32-18)22-11-14-17(29)6-5-7-20(14)34(22)13-31-19/h5-13H,1-4H3,(H,30,35)
InChIKeyYZSOOXGIFGZAAL-UHFFFAOYSA-N
MW575.58 g/mol
LogP4.13
Rot. Bonds5

About methyl 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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carboxylate

methyl 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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carboxylate (PubChem CID 90333750) has the molecular formula C28H22FN5O6S and a molecular weight of 575.58 g/mol. Its IUPAC name is methyl 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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carboxylate
PubChem CID90333750
Molecular FormulaC28H22FN5O6S
Molecular Weight575.58 g/mol
Exact Mass575.13
IUPAC Namemethyl 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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carboxylate
SMILESCNC(=O)c1c(C(=O)OC)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12
InChIInChI=1S/C28H22FN5O6S/c1-30-27(35)24-16-10-15(21(33(2)41(4,37)38)12-23(16)40-26(24)28(36)39-3)18-8-9-19-25(32-18)22-11-14-17(29)6-5-7-20(14)34(22)13-31-19/h5-13H,1-4H3,(H,30,35)
InChIKeyYZSOOXGIFGZAAL-UHFFFAOYSA-N
XLogP4.13
TPSA136.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.58
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carboxylate with MolForge

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Related Compounds

4-chloro-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-octaene;methyl 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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carboxylate;methyl 3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-2-carboxylate
CID 159892349
2-(2-fluoro-4-methylphenyl)-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]-1-benzofuran-3-carboxamide
CID 118595543
2-[6-[[15-fluoro-4-[2-(4-fluoro-2-methylphenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-3,8,10-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,8,11(16),12,14-octaen-13-yl]methyl]-3-pyridinyl]-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]-1-benzofuran-3-carboxamide
CID 123316711
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-[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-[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
N-[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)-3-formyl-2-[6-(trifluoromethyl)-3-pyridinyl]-1-benzofuran-6-yl]-N-methylmethanesulfonamide
CID 146557718
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-[15-fluoro-9-(1,2,4-triazol-1-ylmethyl)-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-methylphenyl)-1-benzofuran-3-carboxamide
CID 118595619
2-cyclopropyl-5-[15-fluoro-9-[(3-methylazetidin-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 146557478
5-[15-fluoro-9-[1-(3-fluoroazetidin-1-yl)ethyl]-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 162013977
2-(2,4-difluorophenyl)-5-[15-fluoro-9-[(3-methylsulfonylazetidin-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]-N-methyl-6-[methyl(methylsulfonyl)amino]-1-benzofuran-3-carboxamide
CID 90341100

Frequently Asked Questions

What is the IUPAC name of methyl 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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carboxylate (CID 90333750) is methyl 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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carboxylate is CNC(=O)c1c(C(=O)OC)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4ncn5c6cccc(F)c6cc5c4n3)cc12.
What is the InChIKey of methyl 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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carboxylate?
The InChIKey is YZSOOXGIFGZAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FN5O6S/c1-30-27(35)24-16-10-15(21(33(2)41(4,37)38)12-23(16)40-26(24)28(36)39-3)18-8-9-19-25(32-18)22-11-14-17(29)6-5-7-20(14)34(22)13-31-19/h5-13H,1-4H3,(H,30,35).
What are the key properties of methyl 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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carboxylate?
methyl 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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carboxylate has a molecular weight of 575.58 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-2-carboxylate is sourced from PubChem (CID 90333750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).