4-[6-[[(4-boronophenyl)methyl-sulfinatoamino]methyl]-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

C38H28BF2N4O7S- — CID 90302527

About 4-[6-[[(4-boronophenyl)methyl-sulfinatoamino]methyl]-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-[[(4-boronophenyl)methyl-sulfinatoamino]methyl]-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 90302527) has the molecular formula C38H28BF2N4O7S- and a molecular weight of 733.54 g/mol. Its IUPAC name is 4-[6-[[(4-boronophenyl)methyl-sulfinatoamino]methyl]-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-[[(4-boronophenyl)methyl-sulfinatoamino]methyl]-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: 90302527
• Molecular Formula: C38H28BF2N4O7S-
• Molecular Weight: 733.54 g/mol
• Exact Mass: 733.17
• IUPAC Name: 4-[6-[[(4-boronophenyl)methyl-sulfinatoamino]methyl]-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(CN(Cc3ccc(B(O)O)cc3)S(=O)[O-])c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12
• InChI: InChI=1S/C38H29BF2N4O7S/c1-42-38(46)35-28-16-26(30-13-14-33-36(43-30)32-17-27-29(41)3-2-4-31(27)45(32)20-51-33)23(15-34(28)52-37(35)22-7-11-25(40)12-8-22)19-44(53(49)50)18-21-5-9-24(10-6-21)39(47)48/h2-17,47-48H,18-20H2,1H3,(H,42,46)(H,49,50)/p-1
• InChIKey: TVSWEBCGIQPQCH-UHFFFAOYSA-M
• XLogP: 5.25
• TPSA: 153.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.54
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[(4-boronophenyl)methyl-sulfinatoamino]methyl]-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-[[(4-boronophenyl)methyl-sulfinatoamino]methyl]-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 90302527) is 4-[6-[[(4-boronophenyl)methyl-sulfinatoamino]methyl]-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-[[(4-boronophenyl)methyl-sulfinatoamino]methyl]-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-[[(4-boronophenyl)methyl-sulfinatoamino]methyl]-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(CN(Cc3ccc(B(O)O)cc3)S(=O)[O-])c(-c3ccc4c(n3)-c3cc5c(F)cccc5n3CO4)cc12.

What is the InChIKey of 4-[6-[[(4-boronophenyl)methyl-sulfinatoamino]methyl]-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 TVSWEBCGIQPQCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C38H29BF2N4O7S/c1-42-38(46)35-28-16-26(30-13-14-33-36(43-30)32-17-27-29(41)3-2-4-31(27)45(32)20-51-33)23(15-34(28)52-37(35)22-7-11-25(40)12-8-22)19-44(53(49)50)18-21-5-9-24(10-6-21)39(47)48/h2-17,47-48H,18-20H2,1H3,(H,42,46)(H,49,50)/p-1.

What are the key properties of 4-[6-[[(4-boronophenyl)methyl-sulfinatoamino]methyl]-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-[[(4-boronophenyl)methyl-sulfinatoamino]methyl]-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 733.54 g/mol, XLogP of 5.25, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[(4-boronophenyl)methyl-sulfinatoamino]methyl]-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 90302527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).