(1R,7S)-4-(4-fluoro-3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

C17H16FNO2 — CID 90871833

IUPAC(1R,7S)-4-(4-fluoro-3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESCc1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3CC2)ccc1F
InChIInChI=1S/C17H16FNO2/c1-9-8-12(6-7-13(9)18)19-16(20)14-10-2-3-11(5-4-10)15(14)17(19)21/h2-3,6-8,10-11,20-21H,4-5H2,1H3/t10-,11+
InChIKeyYDFACZNIKYUONF-PHIMTYICSA-N
MW285.32 g/mol
LogP3.87
Rot. Bonds1

About (1R,7S)-4-(4-fluoro-3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol

(1R,7S)-4-(4-fluoro-3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (PubChem CID 90871833) has the molecular formula C17H16FNO2 and a molecular weight of 285.32 g/mol. Its IUPAC name is (1R,7S)-4-(4-fluoro-3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1R,7S)-4-(4-fluoro-3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
PubChem CID90871833
Molecular FormulaC17H16FNO2
Molecular Weight285.32 g/mol
Exact Mass285.12
IUPAC Name(1R,7S)-4-(4-fluoro-3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
SMILESCc1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3CC2)ccc1F
InChIInChI=1S/C17H16FNO2/c1-9-8-12(6-7-13(9)18)19-16(20)14-10-2-3-11(5-4-10)15(14)17(19)21/h2-3,6-8,10-11,20-21H,4-5H2,1H3/t10-,11+
InChIKeyYDFACZNIKYUONF-PHIMTYICSA-N
XLogP3.87
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-(4-fluoro-3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The IUPAC name of (1R,7S)-4-(4-fluoro-3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol (CID 90871833) is (1R,7S)-4-(4-fluoro-3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1R,7S)-4-(4-fluoro-3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1R,7S)-4-(4-fluoro-3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is Cc1cc(-n2c(O)c3c(c2O)[C@H]2C=C[C@@H]3CC2)ccc1F.
What is the InChIKey of (1R,7S)-4-(4-fluoro-3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
The InChIKey is YDFACZNIKYUONF-PHIMTYICSA-N. The full InChI is InChI=1S/C17H16FNO2/c1-9-8-12(6-7-13(9)18)19-16(20)14-10-2-3-11(5-4-10)15(14)17(19)21/h2-3,6-8,10-11,20-21H,4-5H2,1H3/t10-,11+.
What are the key properties of (1R,7S)-4-(4-fluoro-3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol?
(1R,7S)-4-(4-fluoro-3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol has a molecular weight of 285.32 g/mol, XLogP of 3.87, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-(4-fluoro-3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90871833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).