15,16-difluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaene

C20H18F2N4 — CID 118274343

IUPAC15,16-difluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaene
SMILESCN1C=C2C(=C(C3=CCNCC3)C1)NN=C1C=Cc3cc(F)c(F)c2c31
InChIInChI=1S/C20H18F2N4/c1-26-9-13(11-4-6-23-7-5-11)20-14(10-26)18-17-12(8-15(21)19(18)22)2-3-16(17)24-25-20/h2-4,8,10,23,25H,5-7,9H2,1H3
InChIKeyYLEFBWAHCLFDKC-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.76
Rot. Bonds1

About 15,16-difluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaene

15,16-difluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaene (PubChem CID 118274343) has the molecular formula C20H18F2N4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 15,16-difluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaene.

Molecular Properties

Compound Name15,16-difluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaene
PubChem CID118274343
Molecular FormulaC20H18F2N4
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name15,16-difluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaene
SMILESCN1C=C2C(=C(C3=CCNCC3)C1)NN=C1C=Cc3cc(F)c(F)c2c31
InChIInChI=1S/C20H18F2N4/c1-26-9-13(11-4-6-23-7-5-11)20-14(10-26)18-17-12(8-15(21)19(18)22)2-3-16(17)24-25-20/h2-4,8,10,23,25H,5-7,9H2,1H3
InChIKeyYLEFBWAHCLFDKC-UHFFFAOYSA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 15,16-difluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15,16-difluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaene?
The IUPAC name of 15,16-difluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaene (CID 118274343) is 15,16-difluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaene.
What is the SMILES notation for 15,16-difluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaene?
The canonical SMILES for 15,16-difluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaene is CN1C=C2C(=C(C3=CCNCC3)C1)NN=C1C=Cc3cc(F)c(F)c2c31.
What is the InChIKey of 15,16-difluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaene?
The InChIKey is YLEFBWAHCLFDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4/c1-26-9-13(11-4-6-23-7-5-11)20-14(10-26)18-17-12(8-15(21)19(18)22)2-3-16(17)24-25-20/h2-4,8,10,23,25H,5-7,9H2,1H3.
What are the key properties of 15,16-difluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaene?
15,16-difluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaene has a molecular weight of 352.39 g/mol, XLogP of 2.76, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16-difluoro-4-methyl-6-(1,2,3,6-tetrahydropyridin-4-yl)-4,8,9-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2,6,9,11,13,15-heptaene is sourced from PubChem (CID 118274343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).