propan-2-yl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate

C36H40ClFN6O3 — CID 59884706

About propan-2-yl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate

propan-2-yl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate (PubChem CID 59884706) has the molecular formula C36H40ClFN6O3 and a molecular weight of 659.21 g/mol. Its IUPAC name is propan-2-yl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate
• PubChem CID: 59884706
• Molecular Formula: C36H40ClFN6O3
• Molecular Weight: 659.21 g/mol
• Exact Mass: 658.28
• IUPAC Name: propan-2-yl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate
• SMILES: CC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)C[C@@H]1C(=O)N(CCCn1ccnc1)Cc1ccc(F)cc1
• InChI: InChI=1S/C36H40ClFN6O3/c1-25(2)47-36(46)44-20-19-42(34-31-13-10-29(37)21-28(31)9-8-27-5-3-14-40-33(27)34)23-32(44)35(45)43(17-4-16-41-18-15-39-24-41)22-26-6-11-30(38)12-7-26/h3,5-7,10-15,18,21,24-25,32,34H,4,8-9,16-17,19-20,22-23H2,1-2H3/t32-,34+/m1/s1
• InChIKey: ORJJPSNZPYTSBZ-CWTKIQHKSA-N
• XLogP: 5.91
• TPSA: 83.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.21
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate?

The IUPAC name of propan-2-yl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate (CID 59884706) is propan-2-yl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate.

What is the SMILES notation for propan-2-yl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate?

The canonical SMILES for propan-2-yl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate is CC(C)OC(=O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)C[C@@H]1C(=O)N(CCCn1ccnc1)Cc1ccc(F)cc1.

What is the InChIKey of propan-2-yl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate?

The InChIKey is ORJJPSNZPYTSBZ-CWTKIQHKSA-N. The full InChI is InChI=1S/C36H40ClFN6O3/c1-25(2)47-36(46)44-20-19-42(34-31-13-10-29(37)21-28(31)9-8-27-5-3-14-40-33(27)34)23-32(44)35(45)43(17-4-16-41-18-15-39-24-41)22-26-6-11-30(38)12-7-26/h3,5-7,10-15,18,21,24-25,32,34H,4,8-9,16-17,19-20,22-23H2,1-2H3/t32-,34+/m1/s1.

What are the key properties of propan-2-yl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate?

propan-2-yl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate has a molecular weight of 659.21 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 59884706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).