(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-[2-(4-fluorophenyl)acetyl]-N-[2-(3-methylimidazol-4-yl)ethyl]piperazine-2-carboxamide

C33H33BrClFN6O2 — CID 59884693

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-[2-(4-fluorophenyl)acetyl]-N-[2-(3-methylimidazol-4-yl)ethyl]piperazine-2-carboxamide

(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-[2-(4-fluorophenyl)acetyl]-N-[2-(3-methylimidazol-4-yl)ethyl]piperazine-2-carboxamide (PubChem CID 59884693) has the molecular formula C33H33BrClFN6O2 and a molecular weight of 680.02 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-[2-(4-fluorophenyl)acetyl]-N-[2-(3-methylimidazol-4-yl)ethyl]piperazine-2-carboxamide.

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-[2-(4-fluorophenyl)acetyl]-N-[2-(3-methylimidazol-4-yl)ethyl]piperazine-2-carboxamide
• PubChem CID: 59884693
• Molecular Formula: C33H33BrClFN6O2
• Molecular Weight: 680.02 g/mol
• Exact Mass: 678.15
• 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-[2-(4-fluorophenyl)acetyl]-N-[2-(3-methylimidazol-4-yl)ethyl]piperazine-2-carboxamide
• SMILES: Cn1cncc1CCNC(=O)[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Cc1ccc(F)cc1
• InChI: InChI=1S/C33H33BrClFN6O2/c1-40-20-37-18-27(40)10-11-38-33(44)29-19-41(12-13-42(29)30(43)14-21-2-7-26(36)8-3-21)32-28-9-6-25(35)16-22(28)4-5-23-15-24(34)17-39-31(23)32/h2-3,6-9,15-18,20,29,32H,4-5,10-14,19H2,1H3,(H,38,44)/t29-,32?/m1/s1
• InChIKey: VZULISSKFHHZIJ-UYEDPJPISA-N
• XLogP: 4.67
• TPSA: 83.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	680.02
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
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-[2-(4-fluorophenyl)acetyl]-N-[2-(3-methylimidazol-4-yl)ethyl]piperazine-2-carboxamide?

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-[2-(4-fluorophenyl)acetyl]-N-[2-(3-methylimidazol-4-yl)ethyl]piperazine-2-carboxamide (CID 59884693) 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-[2-(4-fluorophenyl)acetyl]-N-[2-(3-methylimidazol-4-yl)ethyl]piperazine-2-carboxamide.

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-[2-(4-fluorophenyl)acetyl]-N-[2-(3-methylimidazol-4-yl)ethyl]piperazine-2-carboxamide?

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-[2-(4-fluorophenyl)acetyl]-N-[2-(3-methylimidazol-4-yl)ethyl]piperazine-2-carboxamide is Cn1cncc1CCNC(=O)[C@H]1CN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)CCN1C(=O)Cc1ccc(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-[2-(4-fluorophenyl)acetyl]-N-[2-(3-methylimidazol-4-yl)ethyl]piperazine-2-carboxamide?

The InChIKey is VZULISSKFHHZIJ-UYEDPJPISA-N. The full InChI is InChI=1S/C33H33BrClFN6O2/c1-40-20-37-18-27(40)10-11-38-33(44)29-19-41(12-13-42(29)30(43)14-21-2-7-26(36)8-3-21)32-28-9-6-25(35)16-22(28)4-5-23-15-24(34)17-39-31(23)32/h2-3,6-9,15-18,20,29,32H,4-5,10-14,19H2,1H3,(H,38,44)/t29-,32?/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-[2-(4-fluorophenyl)acetyl]-N-[2-(3-methylimidazol-4-yl)ethyl]piperazine-2-carboxamide?

(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-[2-(4-fluorophenyl)acetyl]-N-[2-(3-methylimidazol-4-yl)ethyl]piperazine-2-carboxamide has a molecular weight of 680.02 g/mol, XLogP of 4.67, 7 rotatable bonds, 1 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-[2-(4-fluorophenyl)acetyl]-N-[2-(3-methylimidazol-4-yl)ethyl]piperazine-2-carboxamide is sourced from PubChem (CID 59884693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).