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

C37H42ClFN6O3 — CID 71176348

IUPACtert-butyl (3R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)[C@@H](C(=O)N(CCCn2ccnc2)Cc2ccc(F)cc2)C1
InChIInChI=1S/C37H42ClFN6O3/c1-37(2,3)48-36(47)44-20-21-45(34-31-14-11-29(38)22-28(31)10-9-27-6-4-15-41-33(27)34)32(24-44)35(46)43(18-5-17-42-19-16-40-25-42)23-26-7-12-30(39)13-8-26/h4,6-8,11-16,19,22,25,32,34H,5,9-10,17-18,20-21,23-24H2,1-3H3/t32-,34-/m1/s1
InChIKeySGYLVPQYFPCDCW-ZFEZZJPFSA-N
MW673.23 g/mol
LogP6.30
Rot. Bonds8

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

tert-butyl (3R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate (PubChem CID 71176348) has the molecular formula C37H42ClFN6O3 and a molecular weight of 673.23 g/mol. Its IUPAC name is tert-butyl (3R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate
PubChem CID71176348
Molecular FormulaC37H42ClFN6O3
Molecular Weight673.23 g/mol
Exact Mass672.30
IUPAC Nametert-butyl (3R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)[C@@H](C(=O)N(CCCn2ccnc2)Cc2ccc(F)cc2)C1
InChIInChI=1S/C37H42ClFN6O3/c1-37(2,3)48-36(47)44-20-21-45(34-31-14-11-29(38)22-28(31)10-9-27-6-4-15-41-33(27)34)32(24-44)35(46)43(18-5-17-42-19-16-40-25-42)23-26-7-12-30(39)13-8-26/h4,6-8,11-16,19,22,25,32,34H,5,9-10,17-18,20-21,23-24H2,1-3H3/t32-,34-/m1/s1
InChIKeySGYLVPQYFPCDCW-ZFEZZJPFSA-N
XLogP6.30
TPSA83.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.23
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate (CID 71176348) is tert-butyl (3R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN([C@@H]2c3ccc(Cl)cc3CCc3cccnc32)[C@@H](C(=O)N(CCCn2ccnc2)Cc2ccc(F)cc2)C1.
What is the InChIKey of tert-butyl (3R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate?
The InChIKey is SGYLVPQYFPCDCW-ZFEZZJPFSA-N. The full InChI is InChI=1S/C37H42ClFN6O3/c1-37(2,3)48-36(47)44-20-21-45(34-31-14-11-29(38)22-28(31)10-9-27-6-4-15-41-33(27)34)32(24-44)35(46)43(18-5-17-42-19-16-40-25-42)23-26-7-12-30(39)13-8-26/h4,6-8,11-16,19,22,25,32,34H,5,9-10,17-18,20-21,23-24H2,1-3H3/t32-,34-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate?
tert-butyl (3R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate has a molecular weight of 673.23 g/mol, XLogP of 6.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[(2R)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-3-[(4-fluorophenyl)methyl-(3-imidazol-1-ylpropyl)carbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 71176348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).