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

C17H20FN3O2 — CID 118931174

IUPAC4-[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
SMILESOC1CCC(C(O)CC2c3nc(F)ccc3-c3cncn32)CC1
InChIInChI=1S/C17H20FN3O2/c18-16-6-5-12-14-8-19-9-21(14)13(17(12)20-16)7-15(23)10-1-3-11(22)4-2-10/h5-6,8-11,13,15,22-23H,1-4,7H2
InChIKeyKSWKYLIPDIEWHF-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.29
Rot. Bonds3

About 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

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 (PubChem CID 118931174) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID118931174
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC Name4-[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
SMILESOC1CCC(C(O)CC2c3nc(F)ccc3-c3cncn32)CC1
InChIInChI=1S/C17H20FN3O2/c18-16-6-5-12-14-8-19-9-21(14)13(17(12)20-16)7-15(23)10-1-3-11(22)4-2-10/h5-6,8-11,13,15,22-23H,1-4,7H2
InChIKeyKSWKYLIPDIEWHF-UHFFFAOYSA-N
XLogP2.29
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OC1CCC(C(O)CC2c3nc(F)ccc3-c3cncn32)CC1.
What is the InChIKey of 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?
The InChIKey is KSWKYLIPDIEWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2/c18-16-6-5-12-14-8-19-9-21(14)13(17(12)20-16)7-15(23)10-1-3-11(22)4-2-10/h5-6,8-11,13,15,22-23H,1-4,7H2.
What are the key properties of 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?
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 has a molecular weight of 317.36 g/mol, XLogP of 2.29, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118931174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).