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

C19H13F3N2O2 — CID 90968915

IUPAC(1S,7R)-4-[8-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccnc3c(C(F)(F)F)cccc13)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C19H13F3N2O2/c20-19(21,22)12-3-1-2-11-13(6-7-23-16(11)12)24-17(25)14-9-4-5-10(8-9)15(14)18(24)26/h1-7,9-10,25-26H,8H2/t9-,10+
InChIKeyUAWRCMSWAHQEKY-AOOOYVTPSA-N
MW358.32 g/mol
LogP4.60
Rot. Bonds1

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

(1S,7R)-4-[8-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol (PubChem CID 90968915) has the molecular formula C19H13F3N2O2 and a molecular weight of 358.32 g/mol. Its IUPAC name is (1S,7R)-4-[8-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol.

Molecular Properties

Compound Name(1S,7R)-4-[8-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
PubChem CID90968915
Molecular FormulaC19H13F3N2O2
Molecular Weight358.32 g/mol
Exact Mass358.09
IUPAC Name(1S,7R)-4-[8-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
SMILESOc1c2c(c(O)n1-c1ccnc3c(C(F)(F)F)cccc13)[C@H]1C=C[C@@H]2C1
InChIInChI=1S/C19H13F3N2O2/c20-19(21,22)12-3-1-2-11-13(6-7-23-16(11)12)24-17(25)14-9-4-5-10(8-9)15(14)18(24)26/h1-7,9-10,25-26H,8H2/t9-,10+
InChIKeyUAWRCMSWAHQEKY-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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Frequently Asked Questions

What is the IUPAC name of (1S,7R)-4-[8-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The IUPAC name of (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) is (1S,7R)-4-[8-(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 (1S,7R)-4-[8-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The canonical SMILES for (1S,7R)-4-[8-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is Oc1c2c(c(O)n1-c1ccnc3c(C(F)(F)F)cccc13)[C@H]1C=C[C@@H]2C1.
What is the InChIKey of (1S,7R)-4-[8-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
The InChIKey is UAWRCMSWAHQEKY-AOOOYVTPSA-N. The full InChI is InChI=1S/C19H13F3N2O2/c20-19(21,22)12-3-1-2-11-13(6-7-23-16(11)12)24-17(25)14-9-4-5-10(8-9)15(14)18(24)26/h1-7,9-10,25-26H,8H2/t9-,10+.
What are the key properties of (1S,7R)-4-[8-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol?
(1S,7R)-4-[8-(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 (1S,7R)-4-[8-(trifluoromethyl)quinolin-4-yl]-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol is sourced from PubChem (CID 90968915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).