3-(4-fluoro-2-methylphenyl)-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

C23H21FN4O — CID 122540230

IUPAC3-(4-fluoro-2-methylphenyl)-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCOc1ccc(-c2ccc3nc4c(n3c2)N(c2ccc(F)cc2C)CCC4)cn1
InChIInChI=1S/C23H21FN4O/c1-15-12-18(24)7-8-20(15)27-11-3-4-19-23(27)28-14-17(5-9-21(28)26-19)16-6-10-22(29-2)25-13-16/h5-10,12-14H,3-4,11H2,1-2H3
InChIKeyWSZVUMRAHWUBML-UHFFFAOYSA-N
MW388.45 g/mol
LogP4.94
Rot. Bonds3

About 3-(4-fluoro-2-methylphenyl)-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

3-(4-fluoro-2-methylphenyl)-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 122540230) has the molecular formula C23H21FN4O and a molecular weight of 388.45 g/mol. Its IUPAC name is 3-(4-fluoro-2-methylphenyl)-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name3-(4-fluoro-2-methylphenyl)-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID122540230
Molecular FormulaC23H21FN4O
Molecular Weight388.45 g/mol
Exact Mass388.17
IUPAC Name3-(4-fluoro-2-methylphenyl)-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCOc1ccc(-c2ccc3nc4c(n3c2)N(c2ccc(F)cc2C)CCC4)cn1
InChIInChI=1S/C23H21FN4O/c1-15-12-18(24)7-8-20(15)27-11-3-4-19-23(27)28-14-17(5-9-21(28)26-19)16-6-10-22(29-2)25-13-16/h5-10,12-14H,3-4,11H2,1-2H3
InChIKeyWSZVUMRAHWUBML-UHFFFAOYSA-N
XLogP4.94
TPSA42.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-fluoro-2-methylphenyl)-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-2-methylphenyl)-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of 3-(4-fluoro-2-methylphenyl)-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 122540230) is 3-(4-fluoro-2-methylphenyl)-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for 3-(4-fluoro-2-methylphenyl)-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for 3-(4-fluoro-2-methylphenyl)-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is COc1ccc(-c2ccc3nc4c(n3c2)N(c2ccc(F)cc2C)CCC4)cn1.
What is the InChIKey of 3-(4-fluoro-2-methylphenyl)-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is WSZVUMRAHWUBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O/c1-15-12-18(24)7-8-20(15)27-11-3-4-19-23(27)28-14-17(5-9-21(28)26-19)16-6-10-22(29-2)25-13-16/h5-10,12-14H,3-4,11H2,1-2H3.
What are the key properties of 3-(4-fluoro-2-methylphenyl)-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
3-(4-fluoro-2-methylphenyl)-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 388.45 g/mol, XLogP of 4.94, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-2-methylphenyl)-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 122540230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).