1-cyclohexyl-2-(9-fluoro-4,6,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol

C17H20FN3O — CID 118917003

IUPAC1-cyclohexyl-2-(9-fluoro-4,6,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol
SMILESOC(CC1c2c(ccnc2F)-c2cncn21)C1CCCCC1
InChIInChI=1S/C17H20FN3O/c18-17-16-12(6-7-20-17)14-9-19-10-21(14)13(16)8-15(22)11-4-2-1-3-5-11/h6-7,9-11,13,15,22H,1-5,8H2
InChIKeyVJRFAKZNQDRTLW-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.32
Rot. Bonds3

About 1-cyclohexyl-2-(9-fluoro-4,6,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol

1-cyclohexyl-2-(9-fluoro-4,6,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol (PubChem CID 118917003) has the molecular formula C17H20FN3O and a molecular weight of 301.36 g/mol. Its IUPAC name is 1-cyclohexyl-2-(9-fluoro-4,6,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol.

Molecular Properties

Compound Name1-cyclohexyl-2-(9-fluoro-4,6,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol
PubChem CID118917003
Molecular FormulaC17H20FN3O
Molecular Weight301.36 g/mol
Exact Mass301.16
IUPAC Name1-cyclohexyl-2-(9-fluoro-4,6,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol
SMILESOC(CC1c2c(ccnc2F)-c2cncn21)C1CCCCC1
InChIInChI=1S/C17H20FN3O/c18-17-16-12(6-7-20-17)14-9-19-10-21(14)13(16)8-15(22)11-4-2-1-3-5-11/h6-7,9-11,13,15,22H,1-5,8H2
InChIKeyVJRFAKZNQDRTLW-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(9-fluoro-4,6,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol?
The IUPAC name of 1-cyclohexyl-2-(9-fluoro-4,6,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol (CID 118917003) is 1-cyclohexyl-2-(9-fluoro-4,6,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol.
What is the SMILES notation for 1-cyclohexyl-2-(9-fluoro-4,6,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol?
The canonical SMILES for 1-cyclohexyl-2-(9-fluoro-4,6,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol is OC(CC1c2c(ccnc2F)-c2cncn21)C1CCCCC1.
What is the InChIKey of 1-cyclohexyl-2-(9-fluoro-4,6,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol?
The InChIKey is VJRFAKZNQDRTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O/c18-17-16-12(6-7-20-17)14-9-19-10-21(14)13(16)8-15(22)11-4-2-1-3-5-11/h6-7,9-11,13,15,22H,1-5,8H2.
What are the key properties of 1-cyclohexyl-2-(9-fluoro-4,6,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol?
1-cyclohexyl-2-(9-fluoro-4,6,10-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 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-(9-fluoro-4,6,10-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol is sourced from PubChem (CID 118917003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).