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

C40H46ClFN6O3 — CID 10212282

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

cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate (PubChem CID 10212282) has the molecular formula C40H46ClFN6O3 and a molecular weight of 713.30 g/mol. Its IUPAC name is cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
• PubChem CID: 10212282
• Molecular Formula: C40H46ClFN6O3
• Molecular Weight: 713.30 g/mol
• Exact Mass: 712.33
• IUPAC Name: cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
• SMILES: Cc1cn(CCCN(Cc2ccccc2)C(=O)[C@H]2CN([C@H]3c4ccc(Cl)cc4CCc4cc(F)cnc43)CCN2C(=O)OC2CCCCC2)cn1
• InChI: InChI=1S/C40H46ClFN6O3/c1-28-24-45(27-44-28)17-8-18-47(25-29-9-4-2-5-10-29)39(49)36-26-46(19-20-48(36)40(50)51-34-11-6-3-7-12-34)38-35-16-15-32(41)21-30(35)13-14-31-22-33(42)23-43-37(31)38/h2,4-5,9-10,15-16,21-24,27,34,36,38H,3,6-8,11-14,17-20,25-26H2,1H3/t36-,38+/m1/s1
• InChIKey: YYKLUUWNHLXTSP-ZUBDYPCQSA-N
• XLogP: 7.14
• TPSA: 83.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.30
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate (CID 10212282) is cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate.

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

The canonical SMILES for cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate is Cc1cn(CCCN(Cc2ccccc2)C(=O)[C@H]2CN([C@H]3c4ccc(Cl)cc4CCc4cc(F)cnc43)CCN2C(=O)OC2CCCCC2)cn1.

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

The InChIKey is YYKLUUWNHLXTSP-ZUBDYPCQSA-N. The full InChI is InChI=1S/C40H46ClFN6O3/c1-28-24-45(27-44-28)17-8-18-47(25-29-9-4-2-5-10-29)39(49)36-26-46(19-20-48(36)40(50)51-34-11-6-3-7-12-34)38-35-16-15-32(41)21-30(35)13-14-31-22-33(42)23-43-37(31)38/h2,4-5,9-10,15-16,21-24,27,34,36,38H,3,6-8,11-14,17-20,25-26H2,1H3/t36-,38+/m1/s1.

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

cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate has a molecular weight of 713.30 g/mol, XLogP of 7.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 10212282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).