4,16-difluoro-8-methyl-11-(1,2,3,6-tetrahydropyridin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene

C20H18F2N4 — CID 118274130

IUPAC4,16-difluoro-8-methyl-11-(1,2,3,6-tetrahydropyridin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene
SMILESCN1Cc2c(C3=CCNCC3)[nH]c3ncc(F)c(c23)-c2cc(F)ccc21
InChIInChI=1S/C20H18F2N4/c1-26-10-14-18-17(13-8-12(21)2-3-16(13)26)15(22)9-24-20(18)25-19(14)11-4-6-23-7-5-11/h2-4,8-9,23H,5-7,10H2,1H3,(H,24,25)
InChIKeyPXWMAYRKENVODH-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.83
Rot. Bonds1

About 4,16-difluoro-8-methyl-11-(1,2,3,6-tetrahydropyridin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene

4,16-difluoro-8-methyl-11-(1,2,3,6-tetrahydropyridin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene (PubChem CID 118274130) has the molecular formula C20H18F2N4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 4,16-difluoro-8-methyl-11-(1,2,3,6-tetrahydropyridin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene.

Molecular Properties

Compound Name4,16-difluoro-8-methyl-11-(1,2,3,6-tetrahydropyridin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene
PubChem CID118274130
Molecular FormulaC20H18F2N4
Molecular Weight352.39 g/mol
Exact Mass352.15
IUPAC Name4,16-difluoro-8-methyl-11-(1,2,3,6-tetrahydropyridin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene
SMILESCN1Cc2c(C3=CCNCC3)[nH]c3ncc(F)c(c23)-c2cc(F)ccc21
InChIInChI=1S/C20H18F2N4/c1-26-10-14-18-17(13-8-12(21)2-3-16(13)26)15(22)9-24-20(18)25-19(14)11-4-6-23-7-5-11/h2-4,8-9,23H,5-7,10H2,1H3,(H,24,25)
InChIKeyPXWMAYRKENVODH-UHFFFAOYSA-N
XLogP3.83
TPSA43.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4,16-difluoro-8-methyl-11-(1,2,3,6-tetrahydropyridin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,16-difluoro-8-methyl-11-(1,2,3,6-tetrahydropyridin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene?
The IUPAC name of 4,16-difluoro-8-methyl-11-(1,2,3,6-tetrahydropyridin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene (CID 118274130) is 4,16-difluoro-8-methyl-11-(1,2,3,6-tetrahydropyridin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene.
What is the SMILES notation for 4,16-difluoro-8-methyl-11-(1,2,3,6-tetrahydropyridin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene?
The canonical SMILES for 4,16-difluoro-8-methyl-11-(1,2,3,6-tetrahydropyridin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene is CN1Cc2c(C3=CCNCC3)[nH]c3ncc(F)c(c23)-c2cc(F)ccc21.
What is the InChIKey of 4,16-difluoro-8-methyl-11-(1,2,3,6-tetrahydropyridin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene?
The InChIKey is PXWMAYRKENVODH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4/c1-26-10-14-18-17(13-8-12(21)2-3-16(13)26)15(22)9-24-20(18)25-19(14)11-4-6-23-7-5-11/h2-4,8-9,23H,5-7,10H2,1H3,(H,24,25).
What are the key properties of 4,16-difluoro-8-methyl-11-(1,2,3,6-tetrahydropyridin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene?
4,16-difluoro-8-methyl-11-(1,2,3,6-tetrahydropyridin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene has a molecular weight of 352.39 g/mol, XLogP of 3.83, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,16-difluoro-8-methyl-11-(1,2,3,6-tetrahydropyridin-4-yl)-8,12,14-triazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(17),2(7),3,5,10,13,15-heptaene is sourced from PubChem (CID 118274130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).