4-bromo-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide;methane

C47H38BrFN6O6S — CID 159138232

About 4-bromo-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide;methane

4-bromo-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide;methane (PubChem CID 159138232) has the molecular formula C47H38BrFN6O6S and a molecular weight of 913.83 g/mol. Its IUPAC name is 4-bromo-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide;methane.

Molecular Properties

• Compound Name: 4-bromo-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide;methane
• PubChem CID: 159138232
• Molecular Formula: C47H38BrFN6O6S
• Molecular Weight: 913.83 g/mol
• Exact Mass: 912.17
• IUPAC Name: 4-bromo-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide;methane
• SMILES: Brc1ccc2c(c1)-c1nc3ccccn3c1CO2.C.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(c3)-c3nc5ccccn5c3CO4)cc12
• InChI: InChI=1S/C32H25FN4O5S.C14H9BrN2O.CH4/c1-34-32(38)29-22-15-21(19-9-12-26-23(14-19)30-25(17-41-26)37-13-5-4-6-28(37)35-30)24(36(2)43(3,39)40)16-27(22)42-31(29)18-7-10-20(33)11-8-18;15-9-4-5-12-10(7-9)14-11(8-18-12)17-6-2-1-3-13(17)16-14;/h4-16H,17H2,1-3H3,(H,34,38);1-7H,8H2;1H4
• InChIKey: KHTPKYUHZCAAMD-UHFFFAOYSA-N
• XLogP: 10.16
• TPSA: 132.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.83
LogP ≤ 5	10.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-bromo-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide;methane?

The IUPAC name of 4-bromo-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide;methane (CID 159138232) is 4-bromo-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide;methane.

What is the SMILES notation for 4-bromo-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide;methane?

The canonical SMILES for 4-bromo-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide;methane is Brc1ccc2c(c1)-c1nc3ccccn3c1CO2.C.CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(c3)-c3nc5ccccn5c3CO4)cc12.

What is the InChIKey of 4-bromo-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide;methane?

The InChIKey is KHTPKYUHZCAAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25FN4O5S.C14H9BrN2O.CH4/c1-34-32(38)29-22-15-21(19-9-12-26-23(14-19)30-25(17-41-26)37-13-5-4-6-28(37)35-30)24(36(2)43(3,39)40)16-27(22)42-31(29)18-7-10-20(33)11-8-18;15-9-4-5-12-10(7-9)14-11(8-18-12)17-6-2-1-3-13(17)16-14;/h4-16H,17H2,1-3H3,(H,34,38);1-7H,8H2;1H4.

What are the key properties of 4-bromo-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide;methane?

4-bromo-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide;methane has a molecular weight of 913.83 g/mol, XLogP of 10.16, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaene;2-(4-fluorophenyl)-N-methyl-6-[methyl(methylsulfonyl)amino]-5-(8-oxa-11,17-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,12,14,16-heptaen-4-yl)-1-benzofuran-3-carboxamide;methane is sourced from PubChem (CID 159138232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).