[4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid;[4-(13-chloro-10-methoxycarbonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid

C40H43B2BrCl2N6O4 — CID 160577154

About [4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid;[4-(13-chloro-10-methoxycarbonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid

[4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid;[4-(13-chloro-10-methoxycarbonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid (PubChem CID 160577154) has the molecular formula C40H43B2BrCl2N6O4 and a molecular weight of 844.26 g/mol. Its IUPAC name is [4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid;[4-(13-chloro-10-methoxycarbonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid.

Molecular Properties

• Compound Name: [4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid;[4-(13-chloro-10-methoxycarbonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid
• PubChem CID: 160577154
• Molecular Formula: C40H43B2BrCl2N6O4
• Molecular Weight: 844.26 g/mol
• Exact Mass: 842.21
• IUPAC Name: [4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid;[4-(13-chloro-10-methoxycarbonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid
• SMILES: CB(O)N1CCN(C2c3ccc(Cl)cc3C(Br)=Cc3cccnc32)CC1.COC(=O)C1=Cc2cccnc2C(N2CCN(B(C)O)CC2)c2ccc(Cl)cc21
• InChI: InChI=1S/C21H23BClN3O3.C19H20BBrClN3O/c1-22(28)26-10-8-25(9-11-26)20-16-6-5-15(23)13-17(16)18(21(27)29-2)12-14-4-3-7-24-19(14)20;1-20(26)25-9-7-24(8-10-25)19-15-5-4-14(22)12-16(15)17(21)11-13-3-2-6-23-18(13)19/h3-7,12-13,20,28H,8-11H2,1-2H3;2-6,11-12,19,26H,7-10H2,1H3
• InChIKey: RBHMTLRDIUUBDJ-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 105.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.26
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid;[4-(13-chloro-10-methoxycarbonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid?

The IUPAC name of [4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid;[4-(13-chloro-10-methoxycarbonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid (CID 160577154) is [4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid;[4-(13-chloro-10-methoxycarbonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid.

What is the SMILES notation for [4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid;[4-(13-chloro-10-methoxycarbonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid?

The canonical SMILES for [4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid;[4-(13-chloro-10-methoxycarbonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid is CB(O)N1CCN(C2c3ccc(Cl)cc3C(Br)=Cc3cccnc32)CC1.COC(=O)C1=Cc2cccnc2C(N2CCN(B(C)O)CC2)c2ccc(Cl)cc21.

What is the InChIKey of [4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid;[4-(13-chloro-10-methoxycarbonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid?

The InChIKey is RBHMTLRDIUUBDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BClN3O3.C19H20BBrClN3O/c1-22(28)26-10-8-25(9-11-26)20-16-6-5-15(23)13-17(16)18(21(27)29-2)12-14-4-3-7-24-19(14)20;1-20(26)25-9-7-24(8-10-25)19-15-5-4-14(22)12-16(15)17(21)11-13-3-2-6-23-18(13)19/h3-7,12-13,20,28H,8-11H2,1-2H3;2-6,11-12,19,26H,7-10H2,1H3.

What are the key properties of [4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid;[4-(13-chloro-10-methoxycarbonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid?

[4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid;[4-(13-chloro-10-methoxycarbonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid has a molecular weight of 844.26 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(10-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid;[4-(13-chloro-10-methoxycarbonyl-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl)piperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 160577154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).