(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(4-fluorophenyl)-2-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-1,2-dicarboxamide

C32H32BrClFN7O2 — CID 59884705

About (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(4-fluorophenyl)-2-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-1,2-dicarboxamide

(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(4-fluorophenyl)-2-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-1,2-dicarboxamide (PubChem CID 59884705) has the molecular formula C32H32BrClFN7O2 and a molecular weight of 681.01 g/mol. Its IUPAC name is (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(4-fluorophenyl)-2-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-1,2-dicarboxamide.

Molecular Properties

• Compound Name: (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(4-fluorophenyl)-2-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-1,2-dicarboxamide
• PubChem CID: 59884705
• Molecular Formula: C32H32BrClFN7O2
• Molecular Weight: 681.01 g/mol
• Exact Mass: 679.15
• IUPAC Name: (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(4-fluorophenyl)-2-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-1,2-dicarboxamide
• SMILES: Cc1cn(CCNC(=O)[C@H]2CN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2C(=O)Nc2ccc(F)cc2)cn1
• InChI: InChI=1S/C32H32BrClFN7O2/c1-20-17-40(19-38-20)11-10-36-31(43)28-18-41(12-13-42(28)32(44)39-26-7-5-25(35)6-8-26)30-27-9-4-24(34)15-21(27)2-3-22-14-23(33)16-37-29(22)30/h4-9,14-17,19,28,30H,2-3,10-13,18H2,1H3,(H,36,43)(H,39,44)/t28-,30?/m1/s1
• InChIKey: MWLPARVLISUEOE-KFMIKNBQSA-N
• XLogP: 5.36
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.01
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(4-fluorophenyl)-2-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-1,2-dicarboxamide?

The IUPAC name of (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(4-fluorophenyl)-2-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-1,2-dicarboxamide (CID 59884705) is (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(4-fluorophenyl)-2-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-1,2-dicarboxamide.

What is the SMILES notation for (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(4-fluorophenyl)-2-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-1,2-dicarboxamide?

The canonical SMILES for (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(4-fluorophenyl)-2-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-1,2-dicarboxamide is Cc1cn(CCNC(=O)[C@H]2CN(C3c4ccc(Cl)cc4CCc4cc(Br)cnc43)CCN2C(=O)Nc2ccc(F)cc2)cn1.

What is the InChIKey of (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(4-fluorophenyl)-2-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-1,2-dicarboxamide?

The InChIKey is MWLPARVLISUEOE-KFMIKNBQSA-N. The full InChI is InChI=1S/C32H32BrClFN7O2/c1-20-17-40(19-38-20)11-10-36-31(43)28-18-41(12-13-42(28)32(44)39-26-7-5-25(35)6-8-26)30-27-9-4-24(34)15-21(27)2-3-22-14-23(33)16-37-29(22)30/h4-9,14-17,19,28,30H,2-3,10-13,18H2,1H3,(H,36,43)(H,39,44)/t28-,30?/m1/s1.

What are the key properties of (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(4-fluorophenyl)-2-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-1,2-dicarboxamide?

(2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(4-fluorophenyl)-2-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-1,2-dicarboxamide has a molecular weight of 681.01 g/mol, XLogP of 5.36, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-4-(6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-1-N-(4-fluorophenyl)-2-N-[2-(4-methylimidazol-1-yl)ethyl]piperazine-1,2-dicarboxamide is sourced from PubChem (CID 59884705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).