(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-(3-methylimidazol-4-yl)ethyl]piperazine-1,2-dicarboxamide

C32H32BrClFN7O2 — CID 59884903

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-(3-methylimidazol-4-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-(3-methylimidazol-4-yl)ethyl]piperazine-1,2-dicarboxamide (PubChem CID 59884903) 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-(3-methylimidazol-4-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-(3-methylimidazol-4-yl)ethyl]piperazine-1,2-dicarboxamide
• PubChem CID: 59884903
• 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-(3-methylimidazol-4-yl)ethyl]piperazine-1,2-dicarboxamide
• SMILES: Cn1cncc1CCNC(=O)[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C32H32BrClFN7O2/c1-40-19-36-17-26(40)10-11-37-31(43)28-18-41(12-13-42(28)32(44)39-25-7-5-24(35)6-8-25)30-27-9-4-23(34)15-20(27)2-3-21-14-22(33)16-38-29(21)30/h4-9,14-17,19,28,30H,2-3,10-13,18H2,1H3,(H,37,43)(H,39,44)/t28-,30?/m1/s1
• InChIKey: YMENZJIKYDZEEY-KFMIKNBQSA-N
• XLogP: 5.14
• 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	5.14
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-(3-methylimidazol-4-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-(3-methylimidazol-4-yl)ethyl]piperazine-1,2-dicarboxamide (CID 59884903) 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-(3-methylimidazol-4-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-(3-methylimidazol-4-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-(3-methylimidazol-4-yl)ethyl]piperazine-1,2-dicarboxamide is Cn1cncc1CCNC(=O)[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Nc1ccc(F)cc1.

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-(3-methylimidazol-4-yl)ethyl]piperazine-1,2-dicarboxamide?

The InChIKey is YMENZJIKYDZEEY-KFMIKNBQSA-N. The full InChI is InChI=1S/C32H32BrClFN7O2/c1-40-19-36-17-26(40)10-11-37-31(43)28-18-41(12-13-42(28)32(44)39-25-7-5-24(35)6-8-25)30-27-9-4-23(34)15-20(27)2-3-21-14-22(33)16-38-29(21)30/h4-9,14-17,19,28,30H,2-3,10-13,18H2,1H3,(H,37,43)(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-(3-methylimidazol-4-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-(3-methylimidazol-4-yl)ethyl]piperazine-1,2-dicarboxamide has a molecular weight of 681.01 g/mol, XLogP of 5.14, 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-(3-methylimidazol-4-yl)ethyl]piperazine-1,2-dicarboxamide is sourced from PubChem (CID 59884903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).