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

C38H26ClF2N4O5S- — CID 86728301

About 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

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 (PubChem CID 86728301) has the molecular formula C38H26ClF2N4O5S- and a molecular weight of 724.17 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 86728301
• Molecular Formula: C38H26ClF2N4O5S-
• Molecular Weight: 724.17 g/mol
• Exact Mass: 723.13
• IUPAC Name: 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
• SMILES: CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCc3ccc(Cl)cc3)S(=O)[O-])c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12
• InChI: InChI=1S/C38H27ClF2N4O5S/c1-42-38(46)35-27-17-26(29-13-14-33-36(43-29)32-18-25-28(41)3-2-4-30(25)44(32)20-49-33)31(19-34(27)50-37(35)22-7-11-24(40)12-8-22)45(51(47)48)16-15-21-5-9-23(39)10-6-21/h2-14,17-19H,15-16,20H2,1H3,(H,42,46)(H,47,48)/p-1
• InChIKey: GYULDLUPLBCNGA-UHFFFAOYSA-M
• XLogP: 8.27
• TPSA: 112.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.17
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CNC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(CCc3ccc(Cl)cc3)S(=O)[O-])c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12.

What is the InChIKey of 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?

The InChIKey is GYULDLUPLBCNGA-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H27ClF2N4O5S/c1-42-38(46)35-27-17-26(29-13-14-33-36(43-29)32-18-25-28(41)3-2-4-30(25)44(32)20-49-33)31(19-34(27)50-37(35)22-7-11-24(40)12-8-22)45(51(47)48)16-15-21-5-9-23(39)10-6-21/h2-14,17-19H,15-16,20H2,1H3,(H,42,46)(H,47,48)/p-1.

What are the key properties of 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?

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 has a molecular weight of 724.17 g/mol, XLogP of 8.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 86728301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).