9-benzyl-7-(4-pyrazol-1-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

C23H25N3O2 — CID 171962884

IUPAC9-benzyl-7-(4-pyrazol-1-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESOC1(c2ccc(-n3cccn3)cc2)CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H25N3O2/c27-23(19-7-9-20(10-8-19)26-12-4-11-24-26)13-21-16-28-17-22(14-23)25(21)15-18-5-2-1-3-6-18/h1-12,21-22,27H,13-17H2
InChIKeyOSKFRNFQTYPEPO-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.12
Rot. Bonds4

About 9-benzyl-7-(4-pyrazol-1-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol

9-benzyl-7-(4-pyrazol-1-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (PubChem CID 171962884) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 9-benzyl-7-(4-pyrazol-1-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.

Molecular Properties

Compound Name9-benzyl-7-(4-pyrazol-1-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
PubChem CID171962884
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name9-benzyl-7-(4-pyrazol-1-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol
SMILESOC1(c2ccc(-n3cccn3)cc2)CC2COCC(C1)N2Cc1ccccc1
InChIInChI=1S/C23H25N3O2/c27-23(19-7-9-20(10-8-19)26-12-4-11-24-26)13-21-16-28-17-22(14-23)25(21)15-18-5-2-1-3-6-18/h1-12,21-22,27H,13-17H2
InChIKeyOSKFRNFQTYPEPO-UHFFFAOYSA-N
XLogP3.12
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-7-(4-pyrazol-1-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The IUPAC name of 9-benzyl-7-(4-pyrazol-1-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol (CID 171962884) is 9-benzyl-7-(4-pyrazol-1-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol.
What is the SMILES notation for 9-benzyl-7-(4-pyrazol-1-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The canonical SMILES for 9-benzyl-7-(4-pyrazol-1-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is OC1(c2ccc(-n3cccn3)cc2)CC2COCC(C1)N2Cc1ccccc1.
What is the InChIKey of 9-benzyl-7-(4-pyrazol-1-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
The InChIKey is OSKFRNFQTYPEPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c27-23(19-7-9-20(10-8-19)26-12-4-11-24-26)13-21-16-28-17-22(14-23)25(21)15-18-5-2-1-3-6-18/h1-12,21-22,27H,13-17H2.
What are the key properties of 9-benzyl-7-(4-pyrazol-1-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol?
9-benzyl-7-(4-pyrazol-1-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol has a molecular weight of 375.47 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-7-(4-pyrazol-1-ylphenyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-ol is sourced from PubChem (CID 171962884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).