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]-6-[[15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-9-[[3-(2-hydroxypropan-2-yl)azetidin-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-6-yl]methylsulfonyl-methylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

C78H70F4N12O10S2 — CID 123301746

About 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]-6-[[15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-9-[[3-(2-hydroxypropan-2-yl)azetidin-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-6-yl]methylsulfonyl-methylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide

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]-6-[[15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-9-[[3-(2-hydroxypropan-2-yl)azetidin-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-6-yl]methylsulfonyl-methylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (PubChem CID 123301746) has the molecular formula C78H70F4N12O10S2 and a molecular weight of 1475.62 g/mol. Its IUPAC name is 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]-6-[[15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-9-[[3-(2-hydroxypropan-2-yl)azetidin-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-6-yl]methylsulfonyl-methylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

Molecular Properties

• Compound Name: 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]-6-[[15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-9-[[3-(2-hydroxypropan-2-yl)azetidin-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-6-yl]methylsulfonyl-methylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• PubChem CID: 123301746
• Molecular Formula: C78H70F4N12O10S2
• Molecular Weight: 1475.62 g/mol
• Exact Mass: 1474.47
• IUPAC Name: 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]-6-[[15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-9-[[3-(2-hydroxypropan-2-yl)azetidin-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-6-yl]methylsulfonyl-methylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(CS(=O)(=O)N(C)c4cc5oc(-c6ccc(F)cc6)c(C(=O)NC)c5cc4-c4ccc5nc(CN6C(C)COCC6C)n6c7cccc(F)c7cc6c5n4)c4nc(CN5CC(C(C)(C)O)C5)n5c6cccc(F)c6cc5c4n3)cc12
• InChI: InChI=1S/C78H70F4N12O10S2/c1-40-37-102-38-41(2)92(40)36-68-85-57-25-24-56(86-72(57)63-29-48-54(81)12-10-14-59(48)93(63)68)50-27-52-66(104-74(69(52)76(95)83-5)42-16-20-46(79)21-17-42)32-62(50)90(8)106(100,101)39-44-26-58(51-28-53-65(31-61(51)89(7)105(9,98)99)103-75(70(53)77(96)84-6)43-18-22-47(80)23-19-43)87-73-64-30-49-55(82)13-11-15-60(49)94(64)67(88-71(44)73)35-91-33-45(34-91)78(3,4)97/h10-32,40-41,45,97H,33-39H2,1-9H3,(H,83,95)(H,84,96)
• InChIKey: AFGFUWWTGJKNAO-UHFFFAOYSA-N
• XLogP: 12.99
• TPSA: 255.56 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1475.62
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 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]-6-[[15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-9-[[3-(2-hydroxypropan-2-yl)azetidin-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-6-yl]methylsulfonyl-methylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The IUPAC name of 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]-6-[[15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-9-[[3-(2-hydroxypropan-2-yl)azetidin-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-6-yl]methylsulfonyl-methylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide (CID 123301746) is 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]-6-[[15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-9-[[3-(2-hydroxypropan-2-yl)azetidin-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-6-yl]methylsulfonyl-methylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide.

What is the SMILES notation for 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]-6-[[15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-9-[[3-(2-hydroxypropan-2-yl)azetidin-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-6-yl]methylsulfonyl-methylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The canonical SMILES for 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]-6-[[15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-9-[[3-(2-hydroxypropan-2-yl)azetidin-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-6-yl]methylsulfonyl-methylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3cc(CS(=O)(=O)N(C)c4cc5oc(-c6ccc(F)cc6)c(C(=O)NC)c5cc4-c4ccc5nc(CN6C(C)COCC6C)n6c7cccc(F)c7cc6c5n4)c4nc(CN5CC(C(C)(C)O)C5)n5c6cccc(F)c6cc5c4n3)cc12.

What is the InChIKey of 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]-6-[[15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-9-[[3-(2-hydroxypropan-2-yl)azetidin-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-6-yl]methylsulfonyl-methylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

The InChIKey is AFGFUWWTGJKNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H70F4N12O10S2/c1-40-37-102-38-41(2)92(40)36-68-85-57-25-24-56(86-72(57)63-29-48-54(81)12-10-14-59(48)93(63)68)50-27-52-66(104-74(69(52)76(95)83-5)42-16-20-46(79)21-17-42)32-62(50)90(8)106(100,101)39-44-26-58(51-28-53-65(31-61(51)89(7)105(9,98)99)103-75(70(53)77(96)84-6)43-18-22-47(80)23-19-43)87-73-64-30-49-55(82)13-11-15-60(49)94(64)67(88-71(44)73)35-91-33-45(34-91)78(3,4)97/h10-32,40-41,45,97H,33-39H2,1-9H3,(H,83,95)(H,84,96).

What are the key properties of 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]-6-[[15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-9-[[3-(2-hydroxypropan-2-yl)azetidin-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-6-yl]methylsulfonyl-methylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide?

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]-6-[[15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-9-[[3-(2-hydroxypropan-2-yl)azetidin-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-6-yl]methylsulfonyl-methylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide has a molecular weight of 1475.62 g/mol, XLogP of 12.99, 17 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-6-[[15-fluoro-4-[2-(4-fluorophenyl)-3-(methylcarbamoyl)-6-[methyl(methylsulfonyl)amino]-1-benzofuran-5-yl]-9-[[3-(2-hydroxypropan-2-yl)azetidin-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-6-yl]methylsulfonyl-methylamino]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide is sourced from PubChem (CID 123301746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).