(1R,7S)-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

C15H12FNO2 — CID 90973628

IUPAC(1R,7S)-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccc(F)cc1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H12FNO2/c16-10-3-5-11(6-4-10)17-14(18)12-8-1-2-9(7-8)13(12)15(17)19/h1-6,8-9,18-19H,7H2/t8-,9+
InChIKeyOWPHJYJUQMNXIZ-DTORHVGOSA-N
MW257.26 g/mol
LogP3.17
Rot. Bonds1

About (1R,7S)-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol

(1R,7S)-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 90973628) has the molecular formula C15H12FNO2 and a molecular weight of 257.26 g/mol. Its IUPAC name is (1R,7S)-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1R,7S)-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID90973628
Molecular FormulaC15H12FNO2
Molecular Weight257.26 g/mol
Exact Mass257.09
IUPAC Name(1R,7S)-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccc(F)cc1)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C15H12FNO2/c16-10-3-5-11(6-4-10)17-14(18)12-8-1-2-9(7-8)13(12)15(17)19/h1-6,8-9,18-19H,7H2/t8-,9+
InChIKeyOWPHJYJUQMNXIZ-DTORHVGOSA-N
XLogP3.17
TPSA45.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123175013
2-(4-Fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 123536853
3-(Fluoromethyl)-1-(4-methylphenyl)pyrrole-2,5-diol
CID 53672260
(3,5-Dihydroxy-4-azatricyclo[5.2.1.02,6]deca-2,5,8-trien-4-yl) 4-fluorobenzenesulfonate
CID 53731458
3-(Fluoromethyl)-1-(5-fluoro-2-methylphenyl)pyrrole-2,5-diol
CID 53787699
3-(Fluoromethyl)-1-(2-fluoro-5-methylphenyl)pyrrole-2,5-diol
CID 54025942
(7R)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 54116784
4-(1,3-Dihydroxy-4,5-dihydroisoindol-2-yl)-2,5-difluorobenzonitrile
CID 54145789
(7S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 54254440
5,6-Dimethyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54264176
5-Methyl-2-[3-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 54348974
3-(Fluoromethyl)-1-(3-fluoro-2-methylphenyl)pyrrole-2,5-diol
CID 54504496

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of (1R,7S)-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 90973628) is (1R,7S)-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1R,7S)-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1R,7S)-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1-c1ccc(F)cc1)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,7S)-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is OWPHJYJUQMNXIZ-DTORHVGOSA-N. The full InChI is InChI=1S/C15H12FNO2/c16-10-3-5-11(6-4-10)17-14(18)12-8-1-2-9(7-8)13(12)15(17)19/h1-6,8-9,18-19H,7H2/t8-,9+.
What are the key properties of (1R,7S)-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
(1R,7S)-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 257.26 g/mol, XLogP of 3.17, 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-fluorophenyl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90973628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).