15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

C48H48BBrCl2F2N12O4 — CID 167613496

About 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (PubChem CID 167613496) has the molecular formula C48H48BBrCl2F2N12O4 and a molecular weight of 1056.61 g/mol. Its IUPAC name is 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

Molecular Properties

• Compound Name: 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• PubChem CID: 167613496
• Molecular Formula: C48H48BBrCl2F2N12O4
• Molecular Weight: 1056.61 g/mol
• Exact Mass: 1054.25
• IUPAC Name: 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• SMILES: CC1(C)OB(c2cc(F)c3cn[nH]c3c2)OC1(C)C.Cc1nnc2n1-c1c(Cl)c(-c3cc(F)c4cn[nH]c4c3)c3c(c1NC2(C)C)CCO3.Cc1nnc2n1-c1c(Cl)c(Br)c3c(c1NC2(C)C)CCO3
• InChI: InChI=1S/C21H18ClFN6O.C14H14BrClN4O.C13H16BFN2O2/c1-9-26-28-20-21(2,3)25-17-11-4-5-30-19(11)15(16(22)18(17)29(9)20)10-6-13(23)12-8-24-27-14(12)7-10;1-6-18-19-13-14(2,3)17-10-7-4-5-21-12(7)8(15)9(16)11(10)20(6)13;1-12(2)13(3,4)19-14(18-12)8-5-10(15)9-7-16-17-11(9)6-8/h6-8,25H,4-5H2,1-3H3,(H,24,27);17H,4-5H2,1-3H3;5-7H,1-4H3,(H,16,17)
• InChIKey: LJYXUKSPFMPRCW-UHFFFAOYSA-N
• XLogP: 10.10
• TPSA: 179.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 2
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1056.61
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

The IUPAC name of 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (CID 167613496) is 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

What is the SMILES notation for 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

The canonical SMILES for 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is CC1(C)OB(c2cc(F)c3cn[nH]c3c2)OC1(C)C.Cc1nnc2n1-c1c(Cl)c(-c3cc(F)c4cn[nH]c4c3)c3c(c1NC2(C)C)CCO3.Cc1nnc2n1-c1c(Cl)c(Br)c3c(c1NC2(C)C)CCO3.

What is the InChIKey of 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

The InChIKey is LJYXUKSPFMPRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN6O.C14H14BrClN4O.C13H16BFN2O2/c1-9-26-28-20-21(2,3)25-17-11-4-5-30-19(11)15(16(22)18(17)29(9)20)10-6-13(23)12-8-24-27-14(12)7-10;1-6-18-19-13-14(2,3)17-10-7-4-5-21-12(7)8(15)9(16)11(10)20(6)13;1-12(2)13(3,4)19-14(18-12)8-5-10(15)9-7-16-17-11(9)6-8/h6-8,25H,4-5H2,1-3H3,(H,24,27);17H,4-5H2,1-3H3;5-7H,1-4H3,(H,16,17).

What are the key properties of 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole has a molecular weight of 1056.61 g/mol, XLogP of 10.10, 2 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 15-bromo-16-chloro-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;16-chloro-15-(4-fluoro-1H-indazol-6-yl)-3,7,7-trimethyl-13-oxa-2,4,5,8-tetrazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(16),3,5,9,14-pentaene;4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is sourced from PubChem (CID 167613496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).