12-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene

C20H19FN4 — CID 118274391

IUPAC12-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
SMILESCN1C=C2C(=C(C3=CCNCC3)C1)NN=C1C=C(F)c3cccc2c31
InChIInChI=1S/C20H19FN4/c1-25-10-15(12-5-7-22-8-6-12)20-16(11-25)13-3-2-4-14-17(21)9-18(19(13)14)23-24-20/h2-5,9,11,22,24H,6-8,10H2,1H3
InChIKeyQEDQBRSGGJWXDA-UHFFFAOYSA-N
MW334.40 g/mol
LogP2.78
Rot. Bonds1

About 12-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene

12-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene (PubChem CID 118274391) has the molecular formula C20H19FN4 and a molecular weight of 334.40 g/mol. Its IUPAC name is 12-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene.

Molecular Properties

Compound Name12-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
PubChem CID118274391
Molecular FormulaC20H19FN4
Molecular Weight334.40 g/mol
Exact Mass334.16
IUPAC Name12-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene
SMILESCN1C=C2C(=C(C3=CCNCC3)C1)NN=C1C=C(F)c3cccc2c31
InChIInChI=1S/C20H19FN4/c1-25-10-15(12-5-7-22-8-6-12)20-16(11-25)13-3-2-4-14-17(21)9-18(19(13)14)23-24-20/h2-5,9,11,22,24H,6-8,10H2,1H3
InChIKeyQEDQBRSGGJWXDA-UHFFFAOYSA-N
XLogP2.78
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 12-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene?
The IUPAC name of 12-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene (CID 118274391) is 12-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene.
What is the SMILES notation for 12-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene?
The canonical SMILES for 12-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene is CN1C=C2C(=C(C3=CCNCC3)C1)NN=C1C=C(F)c3cccc2c31.
What is the InChIKey of 12-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene?
The InChIKey is QEDQBRSGGJWXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4/c1-25-10-15(12-5-7-22-8-6-12)20-16(11-25)13-3-2-4-14-17(21)9-18(19(13)14)23-24-20/h2-5,9,11,22,24H,6-8,10H2,1H3.
What are the key properties of 12-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene?
12-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene has a molecular weight of 334.40 g/mol, XLogP of 2.78, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-fluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),2,6,9,11,13(17),14-heptaene is sourced from PubChem (CID 118274391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).