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

C26H25FN4O — CID 67076514

IUPAC12-fluoro-8,10-dimethyl-13-(4-propoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaene
SMILESCCCOc1ccc(C2=C(F)CN(C)c3c2c2cc(-c4cccnc4)ncc2n3C)cc1
InChIInChI=1S/C26H25FN4O/c1-4-12-32-19-9-7-17(8-10-19)24-21(27)16-30(2)26-25(24)20-13-22(18-6-5-11-28-14-18)29-15-23(20)31(26)3/h5-11,13-15H,4,12,16H2,1-3H3
InChIKeyFOEUAKGYNGHMEK-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.60
Rot. Bonds5

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

12-fluoro-8,10-dimethyl-13-(4-propoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaene (PubChem CID 67076514) has the molecular formula C26H25FN4O and a molecular weight of 428.51 g/mol. Its IUPAC name is 12-fluoro-8,10-dimethyl-13-(4-propoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaene.

Molecular Properties

Compound Name12-fluoro-8,10-dimethyl-13-(4-propoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaene
PubChem CID67076514
Molecular FormulaC26H25FN4O
Molecular Weight428.51 g/mol
Exact Mass428.20
IUPAC Name12-fluoro-8,10-dimethyl-13-(4-propoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaene
SMILESCCCOc1ccc(C2=C(F)CN(C)c3c2c2cc(-c4cccnc4)ncc2n3C)cc1
InChIInChI=1S/C26H25FN4O/c1-4-12-32-19-9-7-17(8-10-19)24-21(27)16-30(2)26-25(24)20-13-22(18-6-5-11-28-14-18)29-15-23(20)31(26)3/h5-11,13-15H,4,12,16H2,1-3H3
InChIKeyFOEUAKGYNGHMEK-UHFFFAOYSA-N
XLogP5.60
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-8,10-dimethyl-13-(4-propoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaene?
The IUPAC name of 12-fluoro-8,10-dimethyl-13-(4-propoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaene (CID 67076514) is 12-fluoro-8,10-dimethyl-13-(4-propoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaene.
What is the SMILES notation for 12-fluoro-8,10-dimethyl-13-(4-propoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaene?
The canonical SMILES for 12-fluoro-8,10-dimethyl-13-(4-propoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaene is CCCOc1ccc(C2=C(F)CN(C)c3c2c2cc(-c4cccnc4)ncc2n3C)cc1.
What is the InChIKey of 12-fluoro-8,10-dimethyl-13-(4-propoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaene?
The InChIKey is FOEUAKGYNGHMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O/c1-4-12-32-19-9-7-17(8-10-19)24-21(27)16-30(2)26-25(24)20-13-22(18-6-5-11-28-14-18)29-15-23(20)31(26)3/h5-11,13-15H,4,12,16H2,1-3H3.
What are the key properties of 12-fluoro-8,10-dimethyl-13-(4-propoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaene?
12-fluoro-8,10-dimethyl-13-(4-propoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaene has a molecular weight of 428.51 g/mol, XLogP of 5.60, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-8,10-dimethyl-13-(4-propoxyphenyl)-4-pyridin-3-yl-5,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,12-pentaene is sourced from PubChem (CID 67076514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).