12,15-difluoro-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

C20H18F2N4 — CID 118274132

IUPAC12,15-difluoro-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)c3cc(F)cc2c31
InChIInChI=1S/C20H18F2N4/c1-26-9-15(11-2-4-23-5-3-11)20-16(10-26)13-6-12(21)7-14-17(22)8-18(19(13)14)24-25-20/h2,6-8,10,23,25H,3-5,9H2,1H3
InChIKeyOEAMWFMWAOMVTO-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.92
Rot. Bonds1

About 12,15-difluoro-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

12,15-difluoro-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 118274132) has the molecular formula C20H18F2N4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 12,15-difluoro-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 Name12,15-difluoro-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 CID118274132
Molecular FormulaC20H18F2N4
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name12,15-difluoro-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)c3cc(F)cc2c31
InChIInChI=1S/C20H18F2N4/c1-26-9-15(11-2-4-23-5-3-11)20-16(10-26)13-6-12(21)7-14-17(22)8-18(19(13)14)24-25-20/h2,6-8,10,23,25H,3-5,9H2,1H3
InChIKeyOEAMWFMWAOMVTO-UHFFFAOYSA-N
XLogP2.92
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 12,15-difluoro-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 12,15-difluoro-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 12,15-difluoro-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 118274132) is 12,15-difluoro-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 12,15-difluoro-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 12,15-difluoro-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)c3cc(F)cc2c31.
What is the InChIKey of 12,15-difluoro-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 OEAMWFMWAOMVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4/c1-26-9-15(11-2-4-23-5-3-11)20-16(10-26)13-6-12(21)7-14-17(22)8-18(19(13)14)24-25-20/h2,6-8,10,23,25H,3-5,9H2,1H3.
What are the key properties of 12,15-difluoro-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?
12,15-difluoro-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 352.39 g/mol, XLogP of 2.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12,15-difluoro-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 118274132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).