12-fluoro-4-methoxy-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

C12H10FN3O — CID 58354706

IUPAC12-fluoro-4-methoxy-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCOc1cc2c3cc(F)cnc3n(C)c2cn1
InChIInChI=1S/C12H10FN3O/c1-16-10-6-14-11(17-2)4-8(10)9-3-7(13)5-15-12(9)16/h3-6H,1-2H3
InChIKeyBOJBTLOAQKKGDA-UHFFFAOYSA-N
MW231.23 g/mol
LogP2.27
Rot. Bonds1

About 12-fluoro-4-methoxy-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene

12-fluoro-4-methoxy-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (PubChem CID 58354706) has the molecular formula C12H10FN3O and a molecular weight of 231.23 g/mol. Its IUPAC name is 12-fluoro-4-methoxy-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.

Molecular Properties

Compound Name12-fluoro-4-methoxy-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
PubChem CID58354706
Molecular FormulaC12H10FN3O
Molecular Weight231.23 g/mol
Exact Mass231.08
IUPAC Name12-fluoro-4-methoxy-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene
SMILESCOc1cc2c3cc(F)cnc3n(C)c2cn1
InChIInChI=1S/C12H10FN3O/c1-16-10-6-14-11(17-2)4-8(10)9-3-7(13)5-15-12(9)16/h3-6H,1-2H3
InChIKeyBOJBTLOAQKKGDA-UHFFFAOYSA-N
XLogP2.27
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.23
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-4-methoxy-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The IUPAC name of 12-fluoro-4-methoxy-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene (CID 58354706) is 12-fluoro-4-methoxy-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene.
What is the SMILES notation for 12-fluoro-4-methoxy-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The canonical SMILES for 12-fluoro-4-methoxy-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is COc1cc2c3cc(F)cnc3n(C)c2cn1.
What is the InChIKey of 12-fluoro-4-methoxy-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
The InChIKey is BOJBTLOAQKKGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O/c1-16-10-6-14-11(17-2)4-8(10)9-3-7(13)5-15-12(9)16/h3-6H,1-2H3.
What are the key properties of 12-fluoro-4-methoxy-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene?
12-fluoro-4-methoxy-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene has a molecular weight of 231.23 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-4-methoxy-8-methyl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaene is sourced from PubChem (CID 58354706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).