4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol

C17H19F2N3O — CID 118917040

IUPAC4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol
SMILESOC1CCC(F)(CCC2c3nccc(F)c3-c3cncn32)CC1
InChIInChI=1S/C17H19F2N3O/c18-12-4-8-21-16-13(22-10-20-9-14(22)15(12)16)3-7-17(19)5-1-11(23)2-6-17/h4,8-11,13,23H,1-3,5-7H2
InChIKeyBEYWSTVEMJZVMQ-UHFFFAOYSA-N
MW319.35 g/mol
LogP3.41
Rot. Bonds3

About 4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol

4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol (PubChem CID 118917040) has the molecular formula C17H19F2N3O and a molecular weight of 319.35 g/mol. Its IUPAC name is 4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol
PubChem CID118917040
Molecular FormulaC17H19F2N3O
Molecular Weight319.35 g/mol
Exact Mass319.15
IUPAC Name4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol
SMILESOC1CCC(F)(CCC2c3nccc(F)c3-c3cncn32)CC1
InChIInChI=1S/C17H19F2N3O/c18-12-4-8-21-16-13(22-10-20-9-14(22)15(12)16)3-7-17(19)5-1-11(23)2-6-17/h4,8-11,13,23H,1-3,5-7H2
InChIKeyBEYWSTVEMJZVMQ-UHFFFAOYSA-N
XLogP3.41
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.35
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol?
The IUPAC name of 4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol (CID 118917040) is 4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol.
What is the SMILES notation for 4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol?
The canonical SMILES for 4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol is OC1CCC(F)(CCC2c3nccc(F)c3-c3cncn32)CC1.
What is the InChIKey of 4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol?
The InChIKey is BEYWSTVEMJZVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F2N3O/c18-12-4-8-21-16-13(22-10-20-9-14(22)15(12)16)3-7-17(19)5-1-11(23)2-6-17/h4,8-11,13,23H,1-3,5-7H2.
What are the key properties of 4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol?
4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol has a molecular weight of 319.35 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-4-[2-(12-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(12),2,4,8,10-pentaen-7-yl)ethyl]cyclohexan-1-ol is sourced from PubChem (CID 118917040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).