1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol

C17H20FN3O — CID 118916932

IUPAC1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol
SMILESOC(CC1c2ncccc2-c2cncn21)C1(F)CCCCC1
InChIInChI=1S/C17H20FN3O/c18-17(6-2-1-3-7-17)15(22)9-13-16-12(5-4-8-20-16)14-10-19-11-21(13)14/h4-5,8,10-11,13,15,22H,1-3,6-7,9H2
InChIKeyZINIKPMZRIZFAV-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.27
Rot. Bonds3

About 1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol

1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol (PubChem CID 118916932) has the molecular formula C17H20FN3O and a molecular weight of 301.36 g/mol. Its IUPAC name is 1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol.

Molecular Properties

Compound Name1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol
PubChem CID118916932
Molecular FormulaC17H20FN3O
Molecular Weight301.36 g/mol
Exact Mass301.16
IUPAC Name1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol
SMILESOC(CC1c2ncccc2-c2cncn21)C1(F)CCCCC1
InChIInChI=1S/C17H20FN3O/c18-17(6-2-1-3-7-17)15(22)9-13-16-12(5-4-8-20-16)14-10-19-11-21(13)14/h4-5,8,10-11,13,15,22H,1-3,6-7,9H2
InChIKeyZINIKPMZRIZFAV-UHFFFAOYSA-N
XLogP3.27
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol?
The IUPAC name of 1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol (CID 118916932) is 1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol.
What is the SMILES notation for 1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol?
The canonical SMILES for 1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol is OC(CC1c2ncccc2-c2cncn21)C1(F)CCCCC1.
What is the InChIKey of 1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol?
The InChIKey is ZINIKPMZRIZFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O/c18-17(6-2-1-3-7-17)15(22)9-13-16-12(5-4-8-20-16)14-10-19-11-21(13)14/h4-5,8,10-11,13,15,22H,1-3,6-7,9H2.
What are the key properties of 1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol?
1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol has a molecular weight of 301.36 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-fluorocyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol is sourced from PubChem (CID 118916932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).