5-fluoro-2-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-ylmethyl)phenol

C16H16FN3O — CID 167846322

IUPAC5-fluoro-2-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-ylmethyl)phenol
SMILESOc1cc(F)ccc1CN1C2CCC1c1cncnc1C2
InChIInChI=1S/C16H16FN3O/c17-11-2-1-10(16(21)5-11)8-20-12-3-4-15(20)13-7-18-9-19-14(13)6-12/h1-2,5,7,9,12,15,21H,3-4,6,8H2
InChIKeyXSQGWHRGMUUWDA-UHFFFAOYSA-N
MW285.32 g/mol
LogP2.58
Rot. Bonds2

About 5-fluoro-2-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-ylmethyl)phenol

5-fluoro-2-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-ylmethyl)phenol (PubChem CID 167846322) has the molecular formula C16H16FN3O and a molecular weight of 285.32 g/mol. Its IUPAC name is 5-fluoro-2-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-ylmethyl)phenol.

Molecular Properties

Compound Name5-fluoro-2-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-ylmethyl)phenol
PubChem CID167846322
Molecular FormulaC16H16FN3O
Molecular Weight285.32 g/mol
Exact Mass285.13
IUPAC Name5-fluoro-2-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-ylmethyl)phenol
SMILESOc1cc(F)ccc1CN1C2CCC1c1cncnc1C2
InChIInChI=1S/C16H16FN3O/c17-11-2-1-10(16(21)5-11)8-20-12-3-4-15(20)13-7-18-9-19-14(13)6-12/h1-2,5,7,9,12,15,21H,3-4,6,8H2
InChIKeyXSQGWHRGMUUWDA-UHFFFAOYSA-N
XLogP2.58
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-ylmethyl)phenol?
The IUPAC name of 5-fluoro-2-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-ylmethyl)phenol (CID 167846322) is 5-fluoro-2-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-ylmethyl)phenol.
What is the SMILES notation for 5-fluoro-2-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-ylmethyl)phenol?
The canonical SMILES for 5-fluoro-2-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-ylmethyl)phenol is Oc1cc(F)ccc1CN1C2CCC1c1cncnc1C2.
What is the InChIKey of 5-fluoro-2-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-ylmethyl)phenol?
The InChIKey is XSQGWHRGMUUWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN3O/c17-11-2-1-10(16(21)5-11)8-20-12-3-4-15(20)13-7-18-9-19-14(13)6-12/h1-2,5,7,9,12,15,21H,3-4,6,8H2.
What are the key properties of 5-fluoro-2-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-ylmethyl)phenol?
5-fluoro-2-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-ylmethyl)phenol has a molecular weight of 285.32 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-12-ylmethyl)phenol is sourced from PubChem (CID 167846322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).