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

C19H13F3N2O2 — CID 90843589

IUPAC(1R,7S)-4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccnc3cc(C(F)(F)F)ccc13)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C19H13F3N2O2/c20-19(21,22)11-3-4-12-13(8-11)23-6-5-14(12)24-17(25)15-9-1-2-10(7-9)16(15)18(24)26/h1-6,8-10,25-26H,7H2/t9-,10+
InChIKeyHOOUSAGDWXICBR-AOOOYVTPSA-N
MW358.32 g/mol
LogP4.60
Rot. Bonds1

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

(1R,7S)-4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 90843589) has the molecular formula C19H13F3N2O2 and a molecular weight of 358.32 g/mol. Its IUPAC name is (1R,7S)-4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1R,7S)-4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID90843589
Molecular FormulaC19H13F3N2O2
Molecular Weight358.32 g/mol
Exact Mass358.09
IUPAC Name(1R,7S)-4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccnc3cc(C(F)(F)F)ccc13)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C19H13F3N2O2/c20-19(21,22)11-3-4-12-13(8-11)23-6-5-14(12)24-17(25)15-9-1-2-10(7-9)16(15)18(24)26/h1-6,8-10,25-26H,7H2/t9-,10+
InChIKeyHOOUSAGDWXICBR-AOOOYVTPSA-N
XLogP4.60
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.32
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,7R)-4,7-dimethyl-2-[8-(trifluoromethyl)quinolin-4-yl]-5,6-dihydro-4,7-epoxyisoindole-1,3-diol
CID 90766987
(1S,7R)-4-[8-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90968915
(1S,7R)-4-(2-methylquinolin-4-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90778555
(1S,7R)-4-(1-oxidoquinolin-1-ium-6-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90961938
(1S,7R)-4-(8-hydroxyquinolin-5-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 90965902
(1R,7S)-4-quinolin-7-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90973255
(1S,7R)-4-(5-nitroisoquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 90999641
(1R,7S)-4-isoquinolin-5-yl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91046651
(1R,7S)-4-quinolin-6-yl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91113362
(1S,7R)-4-(2-methylquinolin-8-yl)-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91136591
2-Quinolin-5-yl-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 91205199
(1S,7R)-4-pyridin-4-yl-4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3,5-diol
CID 91280701

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of (1R,7S)-4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (CID 90843589) is (1R,7S)-4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.
What is the SMILES notation for (1R,7S)-4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1R,7S)-4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1-c1ccnc3cc(C(F)(F)F)ccc13)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1R,7S)-4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is HOOUSAGDWXICBR-AOOOYVTPSA-N. The full InChI is InChI=1S/C19H13F3N2O2/c20-19(21,22)11-3-4-12-13(8-11)23-6-5-14(12)24-17(25)15-9-1-2-10(7-9)16(15)18(24)26/h1-6,8-10,25-26H,7H2/t9-,10+.
What are the key properties of (1R,7S)-4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
(1R,7S)-4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol has a molecular weight of 358.32 g/mol, XLogP of 4.60, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-4-[7-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90843589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).