[(1S,11R)-9-phenyl-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-trien-5-yl]boronic acid

C19H20BNO2 — CID 122226132

IUPAC[(1S,11R)-9-phenyl-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-trien-5-yl]boronic acid
SMILESOB(O)c1ccc2c(c1)C1C([C@@H]3CC[C@H]1C3)N2c1ccccc1
InChIInChI=1S/C19H20BNO2/c22-20(23)14-8-9-17-16(11-14)18-12-6-7-13(10-12)19(18)21(17)15-4-2-1-3-5-15/h1-5,8-9,11-13,18-19,22-23H,6-7,10H2/t12-,13+,18?,19?/m0/s1
InChIKeyYQBQTIWDRPLCPE-BFZHTFRTSA-N
MW305.19 g/mol
LogP2.40
Rot. Bonds2

About [(1S,11R)-9-phenyl-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-trien-5-yl]boronic acid

[(1S,11R)-9-phenyl-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-trien-5-yl]boronic acid (PubChem CID 122226132) has the molecular formula C19H20BNO2 and a molecular weight of 305.19 g/mol. Its IUPAC name is [(1S,11R)-9-phenyl-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-trien-5-yl]boronic acid.

Molecular Properties

Compound Name[(1S,11R)-9-phenyl-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-trien-5-yl]boronic acid
PubChem CID122226132
Molecular FormulaC19H20BNO2
Molecular Weight305.19 g/mol
Exact Mass305.16
IUPAC Name[(1S,11R)-9-phenyl-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-trien-5-yl]boronic acid
SMILESOB(O)c1ccc2c(c1)C1C([C@@H]3CC[C@H]1C3)N2c1ccccc1
InChIInChI=1S/C19H20BNO2/c22-20(23)14-8-9-17-16(11-14)18-12-6-7-13(10-12)19(18)21(17)15-4-2-1-3-5-15/h1-5,8-9,11-13,18-19,22-23H,6-7,10H2/t12-,13+,18?,19?/m0/s1
InChIKeyYQBQTIWDRPLCPE-BFZHTFRTSA-N
XLogP2.40
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.19
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,11R)-9-phenyl-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-trien-5-yl]boronic acid?
The IUPAC name of [(1S,11R)-9-phenyl-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-trien-5-yl]boronic acid (CID 122226132) is [(1S,11R)-9-phenyl-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-trien-5-yl]boronic acid.
What is the SMILES notation for [(1S,11R)-9-phenyl-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-trien-5-yl]boronic acid?
The canonical SMILES for [(1S,11R)-9-phenyl-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-trien-5-yl]boronic acid is OB(O)c1ccc2c(c1)C1C([C@@H]3CC[C@H]1C3)N2c1ccccc1.
What is the InChIKey of [(1S,11R)-9-phenyl-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-trien-5-yl]boronic acid?
The InChIKey is YQBQTIWDRPLCPE-BFZHTFRTSA-N. The full InChI is InChI=1S/C19H20BNO2/c22-20(23)14-8-9-17-16(11-14)18-12-6-7-13(10-12)19(18)21(17)15-4-2-1-3-5-15/h1-5,8-9,11-13,18-19,22-23H,6-7,10H2/t12-,13+,18?,19?/m0/s1.
What are the key properties of [(1S,11R)-9-phenyl-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-trien-5-yl]boronic acid?
[(1S,11R)-9-phenyl-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-trien-5-yl]boronic acid has a molecular weight of 305.19 g/mol, XLogP of 2.40, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,11R)-9-phenyl-9-azatetracyclo[9.2.1.02,10.03,8]tetradeca-3(8),4,6-trien-5-yl]boronic acid is sourced from PubChem (CID 122226132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).