4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol

C17H20FN3O — CID 118917060

IUPAC4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol
SMILESOC1CCC(C(F)CC2c3ncccc3-c3cncn32)CC1
InChIInChI=1S/C17H20FN3O/c18-14(11-3-5-12(22)6-4-11)8-15-17-13(2-1-7-20-17)16-9-19-10-21(15)16/h1-2,7,9-12,14-15,22H,3-6,8H2
InChIKeyQNIKKRIBDPHHGA-UHFFFAOYSA-N
MW301.36 g/mol
LogP3.13
Rot. Bonds3

About 4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol

4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol (PubChem CID 118917060) has the molecular formula C17H20FN3O and a molecular weight of 301.36 g/mol. Its IUPAC name is 4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol.

Molecular Properties

Compound Name4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol
PubChem CID118917060
Molecular FormulaC17H20FN3O
Molecular Weight301.36 g/mol
Exact Mass301.16
IUPAC Name4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol
SMILESOC1CCC(C(F)CC2c3ncccc3-c3cncn32)CC1
InChIInChI=1S/C17H20FN3O/c18-14(11-3-5-12(22)6-4-11)8-15-17-13(2-1-7-20-17)16-9-19-10-21(15)16/h1-2,7,9-12,14-15,22H,3-6,8H2
InChIKeyQNIKKRIBDPHHGA-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol with MolForge

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Related Compounds

1-(4-hydroxycyclohexyl)-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone
CID 118917048
1-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanamine
CID 118917049
4-fluoro-4-[2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol
CID 161136333
1-[4-[tert-butyl(dimethyl)silyl]oxycyclohexyl]-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol
CID 140706352
4-[2-(10-fluoro-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-hydroxyethyl]cyclohexan-1-ol
CID 118931174
1-[4-[1-hydroxy-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 118917055
N-cyclohexyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)acetamide
CID 121288670
1-cyclohexyl-2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanol;bis(1-cyclohexyl-3-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)propan-2-ol);tris(2-(10-cyclopropyl-4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)-1-(4,4-difluorocyclohexyl)ethanol)
CID 160827395
1-phenyl-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethanone
CID 118916984
1-[2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)-1-hydroxyethyl]cyclohexane-1,4-diol
CID 118633334
4-[1,1-difluoro-2-(6-fluoro-5H-imidazo[5,1-a]isoindol-5-yl)ethyl]cyclohexan-1-ol
CID 118917109
5-(2-cyclohexyl-2-fluoroethyl)-5,6-dihydroimidazo[5,1-a]isoquinoline
CID 129072590

Frequently Asked Questions

What is the IUPAC name of 4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol?
The IUPAC name of 4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol (CID 118917060) is 4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol.
What is the SMILES notation for 4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol?
The canonical SMILES for 4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol is OC1CCC(C(F)CC2c3ncccc3-c3cncn32)CC1.
What is the InChIKey of 4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol?
The InChIKey is QNIKKRIBDPHHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O/c18-14(11-3-5-12(22)6-4-11)8-15-17-13(2-1-7-20-17)16-9-19-10-21(15)16/h1-2,7,9-12,14-15,22H,3-6,8H2.
What are the key properties of 4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol?
4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol has a molecular weight of 301.36 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-fluoro-2-(4,6,9-triazatricyclo[6.4.0.02,6]dodeca-1(8),2,4,9,11-pentaen-7-yl)ethyl]cyclohexan-1-ol is sourced from PubChem (CID 118917060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).