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

C17H12FN3 — CID 67569582

IUPAC4-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESFc1cc(Cc2ccc3c(n2)-c2ncccc2C3)ccn1
InChIInChI=1S/C17H12FN3/c18-15-9-11(5-7-19-15)8-14-4-3-13-10-12-2-1-6-20-16(12)17(13)21-14/h1-7,9H,8,10H2
InChIKeyWBXWSCSGVWETKJ-UHFFFAOYSA-N
MW277.30 g/mol
LogP3.17
Rot. Bonds2

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

4-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 67569582) has the molecular formula C17H12FN3 and a molecular weight of 277.30 g/mol. Its IUPAC name is 4-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID67569582
Molecular FormulaC17H12FN3
Molecular Weight277.30 g/mol
Exact Mass277.10
IUPAC Name4-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESFc1cc(Cc2ccc3c(n2)-c2ncccc2C3)ccn1
InChIInChI=1S/C17H12FN3/c18-15-9-11(5-7-19-15)8-14-4-3-13-10-12-2-1-6-20-16(12)17(13)21-14/h1-7,9H,8,10H2
InChIKeyWBXWSCSGVWETKJ-UHFFFAOYSA-N
XLogP3.17
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 67569582) is 4-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Fc1cc(Cc2ccc3c(n2)-c2ncccc2C3)ccn1.
What is the InChIKey of 4-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is WBXWSCSGVWETKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12FN3/c18-15-9-11(5-7-19-15)8-14-4-3-13-10-12-2-1-6-20-16(12)17(13)21-14/h1-7,9H,8,10H2.
What are the key properties of 4-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 277.30 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-fluoro-4-pyridinyl)methyl]-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 67569582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).