2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(4-fluorophenyl)ethanol

C20H22FN3O — CID 71007585

IUPAC2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(4-fluorophenyl)ethanol
SMILESCc1cnc2c(c1)c1c(n2CC(O)c2ccc(F)cc2)CCN(C)C1
InChIInChI=1S/C20H22FN3O/c1-13-9-16-17-11-23(2)8-7-18(17)24(20(16)22-10-13)12-19(25)14-3-5-15(21)6-4-14/h3-6,9-10,19,25H,7-8,11-12H2,1-2H3
InChIKeyIBUMUJZNRFMGFX-UHFFFAOYSA-N
MW339.41 g/mol
LogP3.21
Rot. Bonds3

About 2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(4-fluorophenyl)ethanol

2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(4-fluorophenyl)ethanol (PubChem CID 71007585) has the molecular formula C20H22FN3O and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(4-fluorophenyl)ethanol.

Molecular Properties

Compound Name2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(4-fluorophenyl)ethanol
PubChem CID71007585
Molecular FormulaC20H22FN3O
Molecular Weight339.41 g/mol
Exact Mass339.17
IUPAC Name2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(4-fluorophenyl)ethanol
SMILESCc1cnc2c(c1)c1c(n2CC(O)c2ccc(F)cc2)CCN(C)C1
InChIInChI=1S/C20H22FN3O/c1-13-9-16-17-11-23(2)8-7-18(17)24(20(16)22-10-13)12-19(25)14-3-5-15(21)6-4-14/h3-6,9-10,19,25H,7-8,11-12H2,1-2H3
InChIKeyIBUMUJZNRFMGFX-UHFFFAOYSA-N
XLogP3.21
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(4-fluorophenyl)ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(4-fluorophenyl)ethanol?
The IUPAC name of 2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(4-fluorophenyl)ethanol (CID 71007585) is 2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(4-fluorophenyl)ethanol.
What is the SMILES notation for 2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(4-fluorophenyl)ethanol?
The canonical SMILES for 2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(4-fluorophenyl)ethanol is Cc1cnc2c(c1)c1c(n2CC(O)c2ccc(F)cc2)CCN(C)C1.
What is the InChIKey of 2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(4-fluorophenyl)ethanol?
The InChIKey is IBUMUJZNRFMGFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O/c1-13-9-16-17-11-23(2)8-7-18(17)24(20(16)22-10-13)12-19(25)14-3-5-15(21)6-4-14/h3-6,9-10,19,25H,7-8,11-12H2,1-2H3.
What are the key properties of 2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(4-fluorophenyl)ethanol?
2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(4-fluorophenyl)ethanol has a molecular weight of 339.41 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,12-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraen-8-yl)-1-(4-fluorophenyl)ethanol is sourced from PubChem (CID 71007585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).