1-cyclohexyl-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol

C17H22FN3O — CID 142610984

IUPAC1-cyclohexyl-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol
SMILESOC(CC1C2=C(CCC(F)=N2)c2cncn21)C1CCCCC1
InChIInChI=1S/C17H22FN3O/c18-16-7-6-12-14-9-19-10-21(14)13(17(12)20-16)8-15(22)11-4-2-1-3-5-11/h9-11,13,15,22H,1-8H2
InChIKeyJQHHHJVTOXVKGB-UHFFFAOYSA-N
MW303.38 g/mol
LogP3.64
Rot. Bonds3

About 1-cyclohexyl-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol

1-cyclohexyl-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol (PubChem CID 142610984) has the molecular formula C17H22FN3O and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-cyclohexyl-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol.

Molecular Properties

Compound Name1-cyclohexyl-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol
PubChem CID142610984
Molecular FormulaC17H22FN3O
Molecular Weight303.38 g/mol
Exact Mass303.17
IUPAC Name1-cyclohexyl-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol
SMILESOC(CC1C2=C(CCC(F)=N2)c2cncn21)C1CCCCC1
InChIInChI=1S/C17H22FN3O/c18-16-7-6-12-14-9-19-10-21(14)13(17(12)20-16)8-15(22)11-4-2-1-3-5-11/h9-11,13,15,22H,1-8H2
InChIKeyJQHHHJVTOXVKGB-UHFFFAOYSA-N
XLogP3.64
TPSA50.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol?
The IUPAC name of 1-cyclohexyl-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol (CID 142610984) is 1-cyclohexyl-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol.
What is the SMILES notation for 1-cyclohexyl-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol?
The canonical SMILES for 1-cyclohexyl-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol is OC(CC1C2=C(CCC(F)=N2)c2cncn21)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol?
The InChIKey is JQHHHJVTOXVKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O/c18-16-7-6-12-14-9-19-10-21(14)13(17(12)20-16)8-15(22)11-4-2-1-3-5-11/h9-11,13,15,22H,1-8H2.
What are the key properties of 1-cyclohexyl-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol?
1-cyclohexyl-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol has a molecular weight of 303.38 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9-tetraen-7-yl)ethanol is sourced from PubChem (CID 142610984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).