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

C19H24FN3O — CID 118916930

IUPAC1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol
SMILESCC1(C)CCC(C(O)CC2c3nc(F)ccc3-c3cncn32)CC1
InChIInChI=1S/C19H24FN3O/c1-19(2)7-5-12(6-8-19)16(24)9-14-18-13(3-4-17(20)22-18)15-10-21-11-23(14)15/h3-4,10-12,14,16,24H,5-9H2,1-2H3
InChIKeyHEYCBKURJHGQOB-UHFFFAOYSA-N
MW329.42 g/mol
LogP3.95
Rot. Bonds3

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

1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol (PubChem CID 118916930) has the molecular formula C19H24FN3O and a molecular weight of 329.42 g/mol. Its IUPAC name is 1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol.

Molecular Properties

Compound Name1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol
PubChem CID118916930
Molecular FormulaC19H24FN3O
Molecular Weight329.42 g/mol
Exact Mass329.19
IUPAC Name1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol
SMILESCC1(C)CCC(C(O)CC2c3nc(F)ccc3-c3cncn32)CC1
InChIInChI=1S/C19H24FN3O/c1-19(2)7-5-12(6-8-19)16(24)9-14-18-13(3-4-17(20)22-18)15-10-21-11-23(14)15/h3-4,10-12,14,16,24H,5-9H2,1-2H3
InChIKeyHEYCBKURJHGQOB-UHFFFAOYSA-N
XLogP3.95
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-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-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol (CID 118916930) is 1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-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-(4,4-dimethylcyclohexyl)-2-(10-fluoro-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-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol is CC1(C)CCC(C(O)CC2c3nc(F)ccc3-c3cncn32)CC1.
What is the InChIKey of 1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol?
The InChIKey is HEYCBKURJHGQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O/c1-19(2)7-5-12(6-8-19)16(24)9-14-18-13(3-4-17(20)22-18)15-10-21-11-23(14)15/h3-4,10-12,14,16,24H,5-9H2,1-2H3.
What are the key properties of 1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol?
1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-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 329.42 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethylcyclohexyl)-2-(10-fluoro-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 118916930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).