cyclohexyl (2R)-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(4-fluorophenyl)methyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate

C40H45Cl2FN6O3 — CID 10169312

About cyclohexyl (2R)-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(4-fluorophenyl)methyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate

cyclohexyl (2R)-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(4-fluorophenyl)methyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate (PubChem CID 10169312) has the molecular formula C40H45Cl2FN6O3 and a molecular weight of 747.74 g/mol. Its IUPAC name is cyclohexyl (2R)-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(4-fluorophenyl)methyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (2R)-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(4-fluorophenyl)methyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate
• PubChem CID: 10169312
• Molecular Formula: C40H45Cl2FN6O3
• Molecular Weight: 747.74 g/mol
• Exact Mass: 746.29
• IUPAC Name: cyclohexyl (2R)-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(4-fluorophenyl)methyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate
• SMILES: Cc1cn(CCCN(Cc2ccc(F)cc2)C(=O)[C@H]2CN(C3c4ccc(Cl)cc4CCc4cc(Cl)cnc43)CCN2C(=O)OC2CCCCC2)cn1
• InChI: InChI=1S/C40H45Cl2FN6O3/c1-27-23-46(26-45-27)16-5-17-48(24-28-8-13-33(43)14-9-28)39(50)36-25-47(18-19-49(36)40(51)52-34-6-3-2-4-7-34)38-35-15-12-31(41)20-29(35)10-11-30-21-32(42)22-44-37(30)38/h8-9,12-15,20-23,26,34,36,38H,2-7,10-11,16-19,24-25H2,1H3/t36-,38?/m1/s1
• InChIKey: OMGRMCUXTGZLCL-AODBUKNXSA-N
• XLogP: 7.80
• TPSA: 83.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.74
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (2R)-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(4-fluorophenyl)methyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate?

The IUPAC name of cyclohexyl (2R)-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(4-fluorophenyl)methyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate (CID 10169312) is cyclohexyl (2R)-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(4-fluorophenyl)methyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate.

What is the SMILES notation for cyclohexyl (2R)-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(4-fluorophenyl)methyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate?

The canonical SMILES for cyclohexyl (2R)-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(4-fluorophenyl)methyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate is Cc1cn(CCCN(Cc2ccc(F)cc2)C(=O)[C@H]2CN(C3c4ccc(Cl)cc4CCc4cc(Cl)cnc43)CCN2C(=O)OC2CCCCC2)cn1.

What is the InChIKey of cyclohexyl (2R)-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(4-fluorophenyl)methyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate?

The InChIKey is OMGRMCUXTGZLCL-AODBUKNXSA-N. The full InChI is InChI=1S/C40H45Cl2FN6O3/c1-27-23-46(26-45-27)16-5-17-48(24-28-8-13-33(43)14-9-28)39(50)36-25-47(18-19-49(36)40(51)52-34-6-3-2-4-7-34)38-35-15-12-31(41)20-29(35)10-11-30-21-32(42)22-44-37(30)38/h8-9,12-15,20-23,26,34,36,38H,2-7,10-11,16-19,24-25H2,1H3/t36-,38?/m1/s1.

What are the key properties of cyclohexyl (2R)-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(4-fluorophenyl)methyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate?

cyclohexyl (2R)-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(4-fluorophenyl)methyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate has a molecular weight of 747.74 g/mol, XLogP of 7.80, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2R)-4-(6,13-dichloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-2-[(4-fluorophenyl)methyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 10169312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).