15-bromo-16-fluoro-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-fluoro-15-(5-fluoro-3-methyl-1H-indol-7-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;5-fluoro-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;molecular hydrogen

C52H58BBrF4N10O4 — CID 167676805

About 15-bromo-16-fluoro-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-fluoro-15-(5-fluoro-3-methyl-1H-indol-7-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;5-fluoro-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;molecular hydrogen

15-bromo-16-fluoro-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-fluoro-15-(5-fluoro-3-methyl-1H-indol-7-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;5-fluoro-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;molecular hydrogen (PubChem CID 167676805) has the molecular formula C52H58BBrF4N10O4 and a molecular weight of 1053.81 g/mol. Its IUPAC name is 15-bromo-16-fluoro-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-fluoro-15-(5-fluoro-3-methyl-1H-indol-7-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;5-fluoro-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;molecular hydrogen.

Molecular Properties

• Compound Name: 15-bromo-16-fluoro-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-fluoro-15-(5-fluoro-3-methyl-1H-indol-7-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;5-fluoro-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;molecular hydrogen
• PubChem CID: 167676805
• Molecular Formula: C52H58BBrF4N10O4
• Molecular Weight: 1053.81 g/mol
• Exact Mass: 1052.39
• IUPAC Name: 15-bromo-16-fluoro-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-fluoro-15-(5-fluoro-3-methyl-1H-indol-7-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;5-fluoro-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;molecular hydrogen
• SMILES: Cc1c[nH]c2c(-c3c(F)c4c(c5c3OCC5)NC(C)(C)c3nnc(C)n3-4)cc(F)cc12.Cc1c[nH]c2c(B3OC(C)(C)C(C)(C)O3)cc(F)cc12.Cc1nnc2n1-c1c(F)c(Br)c3c(c1NC2(C)C)CCO3.[H][H].[H][H]
• InChI: InChI=1S/C23H21F2N5O.C15H19BFNO2.C14H14BrFN4O.2H2/c1-10-9-26-18-14(10)7-12(24)8-15(18)16-17(25)20-19(13-5-6-31-21(13)16)27-23(3,4)22-29-28-11(2)30(20)22;1-9-8-18-13-11(9)6-10(17)7-12(13)16-19-14(2,3)15(4,5)20-16;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;;/h7-9,26-27H,5-6H2,1-4H3;6-8,18H,1-5H3;17H,4-5H2,1-3H3;2*1H
• InChIKey: UYAITOSMPYKOQB-UHFFFAOYSA-N
• XLogP: 11.39
• TPSA: 153.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1053.81
LogP ≤ 5	11.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-bromo-16-fluoro-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-fluoro-15-(5-fluoro-3-methyl-1H-indol-7-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;5-fluoro-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;molecular hydrogen?

The IUPAC name of 15-bromo-16-fluoro-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-fluoro-15-(5-fluoro-3-methyl-1H-indol-7-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;5-fluoro-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;molecular hydrogen (CID 167676805) is 15-bromo-16-fluoro-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-fluoro-15-(5-fluoro-3-methyl-1H-indol-7-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;5-fluoro-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;molecular hydrogen.

What is the SMILES notation for 15-bromo-16-fluoro-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-fluoro-15-(5-fluoro-3-methyl-1H-indol-7-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;5-fluoro-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;molecular hydrogen?

The canonical SMILES for 15-bromo-16-fluoro-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-fluoro-15-(5-fluoro-3-methyl-1H-indol-7-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;5-fluoro-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;molecular hydrogen is Cc1c[nH]c2c(-c3c(F)c4c(c5c3OCC5)NC(C)(C)c3nnc(C)n3-4)cc(F)cc12.Cc1c[nH]c2c(B3OC(C)(C)C(C)(C)O3)cc(F)cc12.Cc1nnc2n1-c1c(F)c(Br)c3c(c1NC2(C)C)CCO3.[H][H].[H][H].

What is the InChIKey of 15-bromo-16-fluoro-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-fluoro-15-(5-fluoro-3-methyl-1H-indol-7-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;5-fluoro-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;molecular hydrogen?

The InChIKey is UYAITOSMPYKOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N5O.C15H19BFNO2.C14H14BrFN4O.2H2/c1-10-9-26-18-14(10)7-12(24)8-15(18)16-17(25)20-19(13-5-6-31-21(13)16)27-23(3,4)22-29-28-11(2)30(20)22;1-9-8-18-13-11(9)6-10(17)7-12(13)16-19-14(2,3)15(4,5)20-16;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;;/h7-9,26-27H,5-6H2,1-4H3;6-8,18H,1-5H3;17H,4-5H2,1-3H3;2*1H.

What are the key properties of 15-bromo-16-fluoro-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-fluoro-15-(5-fluoro-3-methyl-1H-indol-7-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;5-fluoro-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;molecular hydrogen?

15-bromo-16-fluoro-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-fluoro-15-(5-fluoro-3-methyl-1H-indol-7-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;5-fluoro-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;molecular hydrogen has a molecular weight of 1053.81 g/mol, XLogP of 11.39, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 15-bromo-16-fluoro-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-fluoro-15-(5-fluoro-3-methyl-1H-indol-7-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;5-fluoro-3-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indole;molecular hydrogen is sourced from PubChem (CID 167676805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).