13-(6-fluoro-3-pyridinyl)-4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,12-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene

C20H18FN7O — CID 58204927

IUPAC13-(6-fluoro-3-pyridinyl)-4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,12-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1cc(-c3ccc(F)nc3)ncc1OCC2
InChIInChI=1S/C20H18FN7O/c1-12(2)28-20(24-11-25-28)16-10-27-5-6-29-17-9-22-15(7-14(17)19(27)26-16)13-3-4-18(21)23-8-13/h3-4,7-12H,5-6H2,1-2H3
InChIKeyVOWFYLIYZRCNBE-UHFFFAOYSA-N
MW391.41 g/mol
LogP3.38
Rot. Bonds3

About 13-(6-fluoro-3-pyridinyl)-4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,12-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene

13-(6-fluoro-3-pyridinyl)-4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,12-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene (PubChem CID 58204927) has the molecular formula C20H18FN7O and a molecular weight of 391.41 g/mol. Its IUPAC name is 13-(6-fluoro-3-pyridinyl)-4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,12-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene.

Molecular Properties

Compound Name13-(6-fluoro-3-pyridinyl)-4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,12-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
PubChem CID58204927
Molecular FormulaC20H18FN7O
Molecular Weight391.41 g/mol
Exact Mass391.16
IUPAC Name13-(6-fluoro-3-pyridinyl)-4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,12-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene
SMILESCC(C)n1ncnc1-c1cn2c(n1)-c1cc(-c3ccc(F)nc3)ncc1OCC2
InChIInChI=1S/C20H18FN7O/c1-12(2)28-20(24-11-25-28)16-10-27-5-6-29-17-9-22-15(7-14(17)19(27)26-16)13-3-4-18(21)23-8-13/h3-4,7-12H,5-6H2,1-2H3
InChIKeyVOWFYLIYZRCNBE-UHFFFAOYSA-N
XLogP3.38
TPSA83.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 13-(6-fluoro-3-pyridinyl)-4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,12-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(6-fluoro-3-pyridinyl)-4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,12-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
The IUPAC name of 13-(6-fluoro-3-pyridinyl)-4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,12-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene (CID 58204927) is 13-(6-fluoro-3-pyridinyl)-4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,12-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene.
What is the SMILES notation for 13-(6-fluoro-3-pyridinyl)-4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,12-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
The canonical SMILES for 13-(6-fluoro-3-pyridinyl)-4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,12-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene is CC(C)n1ncnc1-c1cn2c(n1)-c1cc(-c3ccc(F)nc3)ncc1OCC2.
What is the InChIKey of 13-(6-fluoro-3-pyridinyl)-4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,12-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
The InChIKey is VOWFYLIYZRCNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O/c1-12(2)28-20(24-11-25-28)16-10-27-5-6-29-17-9-22-15(7-14(17)19(27)26-16)13-3-4-18(21)23-8-13/h3-4,7-12H,5-6H2,1-2H3.
What are the key properties of 13-(6-fluoro-3-pyridinyl)-4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,12-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene?
13-(6-fluoro-3-pyridinyl)-4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,12-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene has a molecular weight of 391.41 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(6-fluoro-3-pyridinyl)-4-(2-propan-2-yl-1,2,4-triazol-3-yl)-9-oxa-3,6,12-triazatricyclo[8.4.0.02,6]tetradeca-1(14),2,4,10,12-pentaene is sourced from PubChem (CID 58204927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).