[(3R)-4-[(2S)-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]piperazin-1-yl]-methylborinic acid

C33H37BClFN6O2 — CID 58967235

IUPAC[(3R)-4-[(2S)-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]piperazin-1-yl]-methylborinic acid
SMILESCB(O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)[C@@H](C(=O)N(CCCn2ccnc2)Cc2ccc(F)cc2)C1
InChIInChI=1S/C33H37BClFN6O2/c1-34(44)41-18-19-42(32-29-12-9-27(35)20-26(29)8-7-25-4-2-13-38-31(25)32)30(22-41)33(43)40(16-3-15-39-17-14-37-23-39)21-24-5-10-28(36)11-6-24/h2,4-6,9-14,17,20,23,30,32,44H,3,7-8,15-16,18-19,21-22H2,1H3/t30-,32+/m1/s1
InChIKeyZFKCGWYBMAJVFY-BHYZAODMSA-N
MW614.96 g/mol
LogP4.47
Rot. Bonds9

About [(3R)-4-[(2S)-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]piperazin-1-yl]-methylborinic acid

[(3R)-4-[(2S)-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]piperazin-1-yl]-methylborinic acid (PubChem CID 58967235) has the molecular formula C33H37BClFN6O2 and a molecular weight of 614.96 g/mol. Its IUPAC name is [(3R)-4-[(2S)-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]piperazin-1-yl]-methylborinic acid.

Molecular Properties

Compound Name[(3R)-4-[(2S)-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]piperazin-1-yl]-methylborinic acid
PubChem CID58967235
Molecular FormulaC33H37BClFN6O2
Molecular Weight614.96 g/mol
Exact Mass614.27
IUPAC Name[(3R)-4-[(2S)-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]piperazin-1-yl]-methylborinic acid
SMILESCB(O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)[C@@H](C(=O)N(CCCn2ccnc2)Cc2ccc(F)cc2)C1
InChIInChI=1S/C33H37BClFN6O2/c1-34(44)41-18-19-42(32-29-12-9-27(35)20-26(29)8-7-25-4-2-13-38-31(25)32)30(22-41)33(43)40(16-3-15-39-17-14-37-23-39)21-24-5-10-28(36)11-6-24/h2,4-6,9-14,17,20,23,30,32,44H,3,7-8,15-16,18-19,21-22H2,1H3/t30-,32+/m1/s1
InChIKeyZFKCGWYBMAJVFY-BHYZAODMSA-N
XLogP4.47
TPSA77.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.96
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze [(3R)-4-[(2S)-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]piperazin-1-yl]-methylborinic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[(2S)-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]piperazin-1-yl]-methylborinic acid?
The IUPAC name of [(3R)-4-[(2S)-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]piperazin-1-yl]-methylborinic acid (CID 58967235) is [(3R)-4-[(2S)-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]piperazin-1-yl]-methylborinic acid.
What is the SMILES notation for [(3R)-4-[(2S)-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]piperazin-1-yl]-methylborinic acid?
The canonical SMILES for [(3R)-4-[(2S)-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]piperazin-1-yl]-methylborinic acid is CB(O)N1CCN([C@H]2c3ccc(Cl)cc3CCc3cccnc32)[C@@H](C(=O)N(CCCn2ccnc2)Cc2ccc(F)cc2)C1.
What is the InChIKey of [(3R)-4-[(2S)-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]piperazin-1-yl]-methylborinic acid?
The InChIKey is ZFKCGWYBMAJVFY-BHYZAODMSA-N. The full InChI is InChI=1S/C33H37BClFN6O2/c1-34(44)41-18-19-42(32-29-12-9-27(35)20-26(29)8-7-25-4-2-13-38-31(25)32)30(22-41)33(43)40(16-3-15-39-17-14-37-23-39)21-24-5-10-28(36)11-6-24/h2,4-6,9-14,17,20,23,30,32,44H,3,7-8,15-16,18-19,21-22H2,1H3/t30-,32+/m1/s1.
What are the key properties of [(3R)-4-[(2S)-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]piperazin-1-yl]-methylborinic acid?
[(3R)-4-[(2S)-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]piperazin-1-yl]-methylborinic acid has a molecular weight of 614.96 g/mol, XLogP of 4.47, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-[(2S)-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]piperazin-1-yl]-methylborinic acid is sourced from PubChem (CID 58967235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).