8-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol

C17H12FN3O — CID 21465315

IUPAC8-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol
SMILESOC1(Cc2ccnc(F)c2)c2cccnc2-c2ncccc21
InChIInChI=1S/C17H12FN3O/c18-14-9-11(5-8-19-14)10-17(22)12-3-1-6-20-15(12)16-13(17)4-2-7-21-16/h1-9,22H,10H2
InChIKeyVAWBGMIFFAHWCE-UHFFFAOYSA-N
MW293.30 g/mol
LogP2.47
Rot. Bonds2

About 8-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol

8-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol (PubChem CID 21465315) has the molecular formula C17H12FN3O and a molecular weight of 293.30 g/mol. Its IUPAC name is 8-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol.

Molecular Properties

Compound Name8-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol
PubChem CID21465315
Molecular FormulaC17H12FN3O
Molecular Weight293.30 g/mol
Exact Mass293.10
IUPAC Name8-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol
SMILESOC1(Cc2ccnc(F)c2)c2cccnc2-c2ncccc21
InChIInChI=1S/C17H12FN3O/c18-14-9-11(5-8-19-14)10-17(22)12-3-1-6-20-15(12)16-13(17)4-2-7-21-16/h1-9,22H,10H2
InChIKeyVAWBGMIFFAHWCE-UHFFFAOYSA-N
XLogP2.47
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol?
The IUPAC name of 8-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol (CID 21465315) is 8-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol.
What is the SMILES notation for 8-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol?
The canonical SMILES for 8-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol is OC1(Cc2ccnc(F)c2)c2cccnc2-c2ncccc21.
What is the InChIKey of 8-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol?
The InChIKey is VAWBGMIFFAHWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3O/c18-14-9-11(5-8-19-14)10-17(22)12-3-1-6-20-15(12)16-13(17)4-2-7-21-16/h1-9,22H,10H2.
What are the key properties of 8-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol?
8-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol has a molecular weight of 293.30 g/mol, XLogP of 2.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-ol is sourced from PubChem (CID 21465315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).