4-chloro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-15-carbaldehyde;N-[2-(4-fluorophenyl)-5-(15-formyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide

C74H64BClF2N6O14S2 — CID 158246913

About 4-chloro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-15-carbaldehyde;N-[2-(4-fluorophenyl)-5-(15-formyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide

4-chloro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-15-carbaldehyde;N-[2-(4-fluorophenyl)-5-(15-formyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide (PubChem CID 158246913) has the molecular formula C74H64BClF2N6O14S2 and a molecular weight of 1409.75 g/mol. Its IUPAC name is 4-chloro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-15-carbaldehyde;N-[2-(4-fluorophenyl)-5-(15-formyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: 4-chloro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-15-carbaldehyde;N-[2-(4-fluorophenyl)-5-(15-formyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
• PubChem CID: 158246913
• Molecular Formula: C74H64BClF2N6O14S2
• Molecular Weight: 1409.75 g/mol
• Exact Mass: 1408.37
• IUPAC Name: 4-chloro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-15-carbaldehyde;N-[2-(4-fluorophenyl)-5-(15-formyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide
• SMILES: CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(C=O)cccc5n3CO4)cc12.CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(B3OC(C)(C)C(C)(C)O3)cc12.O=Cc1cccc2c1cc1n2COc2ccc(Cl)nc2-1
• InChI: InChI=1S/C34H26FN3O6S.C25H29BFNO6S.C15H9ClN2O2/c1-4-29(40)32-24-14-23(27(37(2)45(3,41)42)16-31(24)44-34(32)19-8-10-21(35)11-9-19)25-12-13-30-33(36-25)28-15-22-20(17-39)6-5-7-26(22)38(28)18-43-30;1-8-20(29)22-17-13-18(26-33-24(2,3)25(4,5)34-26)19(28(6)35(7,30)31)14-21(17)32-23(22)15-9-11-16(27)12-10-15;16-14-5-4-13-15(17-14)12-6-10-9(7-19)2-1-3-11(10)18(12)8-20-13/h5-17H,4,18H2,1-3H3;9-14H,8H2,1-7H3;1-7H,8H2
• InChIKey: GGFPIHNEOODVQM-UHFFFAOYSA-N
• XLogP: 15.12
• TPSA: 241.88 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 14
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1409.75
LogP ≤ 5	15.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-15-carbaldehyde;N-[2-(4-fluorophenyl)-5-(15-formyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The IUPAC name of 4-chloro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-15-carbaldehyde;N-[2-(4-fluorophenyl)-5-(15-formyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide (CID 158246913) is 4-chloro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-15-carbaldehyde;N-[2-(4-fluorophenyl)-5-(15-formyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide.

What is the SMILES notation for 4-chloro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-15-carbaldehyde;N-[2-(4-fluorophenyl)-5-(15-formyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The canonical SMILES for 4-chloro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-15-carbaldehyde;N-[2-(4-fluorophenyl)-5-(15-formyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide is CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(-c3ccc4c(n3)-c3cc5c(C=O)cccc5n3CO4)cc12.CCC(=O)c1c(-c2ccc(F)cc2)oc2cc(N(C)S(C)(=O)=O)c(B3OC(C)(C)C(C)(C)O3)cc12.O=Cc1cccc2c1cc1n2COc2ccc(Cl)nc2-1.

What is the InChIKey of 4-chloro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-15-carbaldehyde;N-[2-(4-fluorophenyl)-5-(15-formyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

The InChIKey is GGFPIHNEOODVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26FN3O6S.C25H29BFNO6S.C15H9ClN2O2/c1-4-29(40)32-24-14-23(27(37(2)45(3,41)42)16-31(24)44-34(32)19-8-10-21(35)11-9-19)25-12-13-30-33(36-25)28-15-22-20(17-39)6-5-7-26(22)38(28)18-43-30;1-8-20(29)22-17-13-18(26-33-24(2,3)25(4,5)34-26)19(28(6)35(7,30)31)14-21(17)32-23(22)15-9-11-16(27)12-10-15;16-14-5-4-13-15(17-14)12-6-10-9(7-19)2-1-3-11(10)18(12)8-20-13/h5-17H,4,18H2,1-3H3;9-14H,8H2,1-7H3;1-7H,8H2.

What are the key properties of 4-chloro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-15-carbaldehyde;N-[2-(4-fluorophenyl)-5-(15-formyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide?

4-chloro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-15-carbaldehyde;N-[2-(4-fluorophenyl)-5-(15-formyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide has a molecular weight of 1409.75 g/mol, XLogP of 15.12, 14 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaene-15-carbaldehyde;N-[2-(4-fluorophenyl)-5-(15-formyl-8-oxa-3,10-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),2(7),3,5,11,13,15-heptaen-4-yl)-3-propanoyl-1-benzofuran-6-yl]-N-methylmethanesulfonamide;N-[2-(4-fluorophenyl)-3-propanoyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-benzofuran-6-yl]-N-methylmethanesulfonamide is sourced from PubChem (CID 158246913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).