12-fluoro-13-(2-methoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C22H15FN4O — CID 44547111

IUPAC12-fluoro-13-(2-methoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCOc1ccccc1-c1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12
InChIInChI=1S/C22H15FN4O/c1-28-19-7-3-2-6-14(19)20-16(23)11-26-22-21(20)15-9-17(25-12-18(15)27-22)13-5-4-8-24-10-13/h2-12H,1H3,(H,26,27)
InChIKeyKLIKZJUEXDROCD-UHFFFAOYSA-N
MW370.39 g/mol
LogP4.99
Rot. Bonds3

About 12-fluoro-13-(2-methoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

12-fluoro-13-(2-methoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 44547111) has the molecular formula C22H15FN4O and a molecular weight of 370.39 g/mol. Its IUPAC name is 12-fluoro-13-(2-methoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name12-fluoro-13-(2-methoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID44547111
Molecular FormulaC22H15FN4O
Molecular Weight370.39 g/mol
Exact Mass370.12
IUPAC Name12-fluoro-13-(2-methoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESCOc1ccccc1-c1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12
InChIInChI=1S/C22H15FN4O/c1-28-19-7-3-2-6-14(19)20-16(23)11-26-22-21(20)15-9-17(25-12-18(15)27-22)13-5-4-8-24-10-13/h2-12H,1H3,(H,26,27)
InChIKeyKLIKZJUEXDROCD-UHFFFAOYSA-N
XLogP4.99
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 12-fluoro-13-(2-methoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-13-(2-methoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 12-fluoro-13-(2-methoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 44547111) is 12-fluoro-13-(2-methoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 12-fluoro-13-(2-methoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 12-fluoro-13-(2-methoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is COc1ccccc1-c1c(F)cnc2[nH]c3cnc(-c4cccnc4)cc3c12.
What is the InChIKey of 12-fluoro-13-(2-methoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is KLIKZJUEXDROCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4O/c1-28-19-7-3-2-6-14(19)20-16(23)11-26-22-21(20)15-9-17(25-12-18(15)27-22)13-5-4-8-24-10-13/h2-12H,1H3,(H,26,27).
What are the key properties of 12-fluoro-13-(2-methoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
12-fluoro-13-(2-methoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 370.39 g/mol, XLogP of 4.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-13-(2-methoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 44547111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).