1-[(2R)-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone

C37H39BrClFN6O2 — CID 10283786

About 1-[(2R)-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone

1-[(2R)-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 10283786) has the molecular formula C37H39BrClFN6O2 and a molecular weight of 734.11 g/mol. Its IUPAC name is 1-[(2R)-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[(2R)-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
• PubChem CID: 10283786
• Molecular Formula: C37H39BrClFN6O2
• Molecular Weight: 734.11 g/mol
• Exact Mass: 732.20
• IUPAC Name: 1-[(2R)-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
• SMILES: Cc1cn(C[C@@H]2CCCN(C(=O)[C@H]3CN([C@H]4c5ccc(Cl)cc5CCc5cc(Br)cnc54)CCN3C(=O)Cc3ccc(F)cc3)C2)cn1
• InChI: InChI=1S/C37H39BrClFN6O2/c1-24-19-43(23-42-24)20-26-3-2-12-45(21-26)37(48)33-22-44(13-14-46(33)34(47)15-25-4-9-31(40)10-5-25)36-32-11-8-30(39)17-27(32)6-7-28-16-29(38)18-41-35(28)36/h4-5,8-11,16-19,23,26,33,36H,2-3,6-7,12-15,20-22H2,1H3/t26-,33+,36-/m0/s1
• InChIKey: YOIVPZFEJINLNZ-IWKKOKRZSA-N
• XLogP: 6.02
• TPSA: 74.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.11
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?

The IUPAC name of 1-[(2R)-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (CID 10283786) is 1-[(2R)-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.

What is the SMILES notation for 1-[(2R)-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?

The canonical SMILES for 1-[(2R)-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is Cc1cn(C[C@@H]2CCCN(C(=O)[C@H]3CN([C@H]4c5ccc(Cl)cc5CCc5cc(Br)cnc54)CCN3C(=O)Cc3ccc(F)cc3)C2)cn1.

What is the InChIKey of 1-[(2R)-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?

The InChIKey is YOIVPZFEJINLNZ-IWKKOKRZSA-N. The full InChI is InChI=1S/C37H39BrClFN6O2/c1-24-19-43(23-42-24)20-26-3-2-12-45(21-26)37(48)33-22-44(13-14-46(33)34(47)15-25-4-9-31(40)10-5-25)36-32-11-8-30(39)17-27(32)6-7-28-16-29(38)18-41-35(28)36/h4-5,8-11,16-19,23,26,33,36H,2-3,6-7,12-15,20-22H2,1H3/t26-,33+,36-/m0/s1.

What are the key properties of 1-[(2R)-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?

1-[(2R)-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 734.11 g/mol, XLogP of 6.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[(2S)-6-bromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(3S)-3-[(4-methylimidazol-1-yl)methyl]piperidine-1-carbonyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 10283786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).