9-(5-fluoro-2-pyridinyl)-3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene

C14H15FN6 — CID 136841337

IUPAC9-(5-fluoro-2-pyridinyl)-3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene
SMILESCc1nn(C)c2nn3c(c12)NCCC3c1ccc(F)cn1
InChIInChI=1S/C14H15FN6/c1-8-12-13-16-6-5-11(10-4-3-9(15)7-17-10)21(13)19-14(12)20(2)18-8/h3-4,7,11,16H,5-6H2,1-2H3
InChIKeyHMWMCBVCMOPYQK-UHFFFAOYSA-N
MW286.31 g/mol
LogP2.02
Rot. Bonds1

About 9-(5-fluoro-2-pyridinyl)-3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene

9-(5-fluoro-2-pyridinyl)-3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene (PubChem CID 136841337) has the molecular formula C14H15FN6 and a molecular weight of 286.31 g/mol. Its IUPAC name is 9-(5-fluoro-2-pyridinyl)-3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene.

Molecular Properties

Compound Name9-(5-fluoro-2-pyridinyl)-3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene
PubChem CID136841337
Molecular FormulaC14H15FN6
Molecular Weight286.31 g/mol
Exact Mass286.13
IUPAC Name9-(5-fluoro-2-pyridinyl)-3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene
SMILESCc1nn(C)c2nn3c(c12)NCCC3c1ccc(F)cn1
InChIInChI=1S/C14H15FN6/c1-8-12-13-16-6-5-11(10-4-3-9(15)7-17-10)21(13)19-14(12)20(2)18-8/h3-4,7,11,16H,5-6H2,1-2H3
InChIKeyHMWMCBVCMOPYQK-UHFFFAOYSA-N
XLogP2.02
TPSA60.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-(5-fluoro-2-pyridinyl)-3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene?
The IUPAC name of 9-(5-fluoro-2-pyridinyl)-3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene (CID 136841337) is 9-(5-fluoro-2-pyridinyl)-3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene.
What is the SMILES notation for 9-(5-fluoro-2-pyridinyl)-3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene?
The canonical SMILES for 9-(5-fluoro-2-pyridinyl)-3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene is Cc1nn(C)c2nn3c(c12)NCCC3c1ccc(F)cn1.
What is the InChIKey of 9-(5-fluoro-2-pyridinyl)-3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene?
The InChIKey is HMWMCBVCMOPYQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN6/c1-8-12-13-16-6-5-11(10-4-3-9(15)7-17-10)21(13)19-14(12)20(2)18-8/h3-4,7,11,16H,5-6H2,1-2H3.
What are the key properties of 9-(5-fluoro-2-pyridinyl)-3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene?
9-(5-fluoro-2-pyridinyl)-3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene has a molecular weight of 286.31 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(5-fluoro-2-pyridinyl)-3,5-dimethyl-4,5,7,8,12-pentazatricyclo[6.4.0.02,6]dodeca-1,3,6-triene is sourced from PubChem (CID 136841337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).