11-bromo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-ol;[3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]boronic acid

C78H67BBr4N10O8 — CID 158082587

About 11-bromo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-ol;[3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]boronic acid

11-bromo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-ol;[3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]boronic acid (PubChem CID 158082587) has the molecular formula C78H67BBr4N10O8 and a molecular weight of 1602.88 g/mol. Its IUPAC name is 11-bromo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-ol;[3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]boronic acid.

Molecular Properties

• Compound Name: 11-bromo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-ol;[3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]boronic acid
• PubChem CID: 158082587
• Molecular Formula: C78H67BBr4N10O8
• Molecular Weight: 1602.88 g/mol
• Exact Mass: 1598.20
• IUPAC Name: 11-bromo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-ol;[3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]boronic acid
• SMILES: COc1ccccc1C1(O)CCc2nc3ccc(Br)cn3c21.COc1ccccc1C1=CCc2nc3ccc(Br)cn3c21.COc1ccccc1C1CCc2nc3ccc(B(O)O)cn3c21.COc1ccccc1C1CCc2nc3ccc(Br)cn3c21.O=C1CCc2nc3ccc(Br)cn3c21
• InChI: InChI=1S/C17H17BN2O3.C17H15BrN2O2.C17H15BrN2O.C17H13BrN2O.C10H7BrN2O/c1-23-15-5-3-2-4-12(15)13-7-8-14-17(13)20-10-11(18(21)22)6-9-16(20)19-14;1-22-14-5-3-2-4-12(14)17(21)9-8-13-16(17)20-10-11(18)6-7-15(20)19-13;2*1-21-15-5-3-2-4-12(15)13-7-8-14-17(13)20-10-11(18)6-9-16(20)19-14;11-6-1-4-9-12-7-2-3-8(14)10(7)13(9)5-6/h2-6,9-10,13,21-22H,7-8H2,1H3;2-7,10,21H,8-9H2,1H3;2-6,9-10,13H,7-8H2,1H3;2-7,9-10H,8H2,1H3;1,4-5H,2-3H2
• InChIKey: FNDBYRQXYAYEFA-UHFFFAOYSA-N
• XLogP: 14.89
• TPSA: 201.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1602.88
LogP ≤ 5	14.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-bromo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-ol;[3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]boronic acid?

The IUPAC name of 11-bromo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-ol;[3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]boronic acid (CID 158082587) is 11-bromo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-ol;[3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]boronic acid.

What is the SMILES notation for 11-bromo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-ol;[3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]boronic acid?

The canonical SMILES for 11-bromo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-ol;[3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]boronic acid is COc1ccccc1C1(O)CCc2nc3ccc(Br)cn3c21.COc1ccccc1C1=CCc2nc3ccc(Br)cn3c21.COc1ccccc1C1CCc2nc3ccc(B(O)O)cn3c21.COc1ccccc1C1CCc2nc3ccc(Br)cn3c21.O=C1CCc2nc3ccc(Br)cn3c21.

What is the InChIKey of 11-bromo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-ol;[3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]boronic acid?

The InChIKey is FNDBYRQXYAYEFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BN2O3.C17H15BrN2O2.C17H15BrN2O.C17H13BrN2O.C10H7BrN2O/c1-23-15-5-3-2-4-12(15)13-7-8-14-17(13)20-10-11(18(21)22)6-9-16(20)19-14;1-22-14-5-3-2-4-12(14)17(21)9-8-13-16(17)20-10-11(18)6-7-15(20)19-13;2*1-21-15-5-3-2-4-12(15)13-7-8-14-17(13)20-10-11(18)6-9-16(20)19-14;11-6-1-4-9-12-7-2-3-8(14)10(7)13(9)5-6/h2-6,9-10,13,21-22H,7-8H2,1H3;2-7,10,21H,8-9H2,1H3;2-6,9-10,13H,7-8H2,1H3;2-7,9-10H,8H2,1H3;1,4-5H,2-3H2.

What are the key properties of 11-bromo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-ol;[3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]boronic acid?

11-bromo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-ol;[3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]boronic acid has a molecular weight of 1602.88 g/mol, XLogP of 14.89, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 11-bromo-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-one;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),3,7,9,11-pentaene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraene;11-bromo-3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-3-ol;[3-(2-methoxyphenyl)-1,7-diazatricyclo[6.4.0.02,6]dodeca-2(6),7,9,11-tetraen-11-yl]boronic acid is sourced from PubChem (CID 158082587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).