3-(2-fluoro-5-methoxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

C17H14FN5O2 — CID 46200734

IUPAC3-(2-fluoro-5-methoxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc(F)c(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1
InChIInChI=1S/C17H14FN5O2/c1-9-15-22-21-13-6-7-14(25-3)20-17(13)23(15)16(19-9)11-8-10(24-2)4-5-12(11)18/h4-8H,1-3H3
InChIKeyHLUWBLAYMFWHOF-UHFFFAOYSA-N
MW339.33 g/mol
LogP2.80
Rot. Bonds3

About 3-(2-fluoro-5-methoxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene

3-(2-fluoro-5-methoxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (PubChem CID 46200734) has the molecular formula C17H14FN5O2 and a molecular weight of 339.33 g/mol. Its IUPAC name is 3-(2-fluoro-5-methoxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.

Molecular Properties

Compound Name3-(2-fluoro-5-methoxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
PubChem CID46200734
Molecular FormulaC17H14FN5O2
Molecular Weight339.33 g/mol
Exact Mass339.11
IUPAC Name3-(2-fluoro-5-methoxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene
SMILESCOc1ccc(F)c(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1
InChIInChI=1S/C17H14FN5O2/c1-9-15-22-21-13-6-7-14(25-3)20-17(13)23(15)16(19-9)11-8-10(24-2)4-5-12(11)18/h4-8H,1-3H3
InChIKeyHLUWBLAYMFWHOF-UHFFFAOYSA-N
XLogP2.80
TPSA74.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.33
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(2-fluoro-5-methoxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(2-fluoro-5-methoxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The IUPAC name of 3-(2-fluoro-5-methoxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene (CID 46200734) is 3-(2-fluoro-5-methoxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene.
What is the SMILES notation for 3-(2-fluoro-5-methoxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The canonical SMILES for 3-(2-fluoro-5-methoxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is COc1ccc(F)c(-c2nc(C)c3nnc4ccc(OC)nc4n23)c1.
What is the InChIKey of 3-(2-fluoro-5-methoxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
The InChIKey is HLUWBLAYMFWHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN5O2/c1-9-15-22-21-13-6-7-14(25-3)20-17(13)23(15)16(19-9)11-8-10(24-2)4-5-12(11)18/h4-8H,1-3H3.
What are the key properties of 3-(2-fluoro-5-methoxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene?
3-(2-fluoro-5-methoxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene has a molecular weight of 339.33 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-fluoro-5-methoxyphenyl)-12-methoxy-5-methyl-2,4,7,8,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,10,12-hexaene is sourced from PubChem (CID 46200734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).