tert-butyl (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)-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate

C37H41BrClFN6O3 — CID 59884831

About tert-butyl (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)-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate

tert-butyl (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)-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate (PubChem CID 59884831) has the molecular formula C37H41BrClFN6O3 and a molecular weight of 752.13 g/mol. Its IUPAC name is tert-butyl (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)-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (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)-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate
• PubChem CID: 59884831
• Molecular Formula: C37H41BrClFN6O3
• Molecular Weight: 752.13 g/mol
• Exact Mass: 750.21
• IUPAC Name: tert-butyl (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)-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)N(CCCn1ccnc1)Cc1ccc(F)cc1
• InChI: InChI=1S/C37H41BrClFN6O3/c1-37(2,3)49-36(48)46-18-17-44(34-31-12-9-29(39)20-26(31)7-8-27-19-28(38)21-42-33(27)34)23-32(46)35(47)45(15-4-14-43-16-13-41-24-43)22-25-5-10-30(40)11-6-25/h5-6,9-13,16,19-21,24,32,34H,4,7-8,14-15,17-18,22-23H2,1-3H3/t32-,34?/m1/s1
• InChIKey: DZQITTRXHAIWMW-GAWVXTGCSA-N
• XLogP: 7.06
• TPSA: 83.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	752.13
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (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)-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl (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)-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate (CID 59884831) is tert-butyl (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)-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (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)-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl (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)-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C2c3ccc(Cl)cc3CCc3cc(Br)cnc32)C[C@@H]1C(=O)N(CCCn1ccnc1)Cc1ccc(F)cc1.

What is the InChIKey of tert-butyl (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)-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate?

The InChIKey is DZQITTRXHAIWMW-GAWVXTGCSA-N. The full InChI is InChI=1S/C37H41BrClFN6O3/c1-37(2,3)49-36(48)46-18-17-44(34-31-12-9-29(39)20-26(31)7-8-27-19-28(38)21-42-33(27)34)23-32(46)35(47)45(15-4-14-43-16-13-41-24-43)22-25-5-10-30(40)11-6-25/h5-6,9-13,16,19-21,24,32,34H,4,7-8,14-15,17-18,22-23H2,1-3H3/t32-,34?/m1/s1.

What are the key properties of tert-butyl (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)-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate?

tert-butyl (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)-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate has a molecular weight of 752.13 g/mol, XLogP of 7.06, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (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)-2-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 59884831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).