N-[2-(2,3-dihydropyridin-3-yl)ethyl]-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine

C22H22F3N7O2 — CID 90084244

About N-[2-(2,3-dihydropyridin-3-yl)ethyl]-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine

N-[2-(2,3-dihydropyridin-3-yl)ethyl]-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine (PubChem CID 90084244) has the molecular formula C22H22F3N7O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is N-[2-(2,3-dihydropyridin-3-yl)ethyl]-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine.

Molecular Properties

• Compound Name: N-[2-(2,3-dihydropyridin-3-yl)ethyl]-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
• PubChem CID: 90084244
• Molecular Formula: C22H22F3N7O2
• Molecular Weight: 473.46 g/mol
• Exact Mass: 473.18
• IUPAC Name: N-[2-(2,3-dihydropyridin-3-yl)ethyl]-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine
• SMILES: CN1CCOc2c1c(NCCC1C=CC=NC1)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21
• InChI: InChI=1S/C22H22F3N7O2/c1-31-10-11-33-18-17(31)19(27-9-7-14-4-3-8-26-13-14)30-32-20(28-29-21(18)32)15-5-2-6-16(12-15)34-22(23,24)25/h2-6,8,12,14H,7,9-11,13H2,1H3,(H,27,30)
• InChIKey: NHZJXQCHQDKLHV-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 89.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.46
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydropyridin-3-yl)ethyl]-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?

The IUPAC name of N-[2-(2,3-dihydropyridin-3-yl)ethyl]-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine (CID 90084244) is N-[2-(2,3-dihydropyridin-3-yl)ethyl]-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine.

What is the SMILES notation for N-[2-(2,3-dihydropyridin-3-yl)ethyl]-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?

The canonical SMILES for N-[2-(2,3-dihydropyridin-3-yl)ethyl]-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine is CN1CCOc2c1c(NCCC1C=CC=NC1)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21.

What is the InChIKey of N-[2-(2,3-dihydropyridin-3-yl)ethyl]-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?

The InChIKey is NHZJXQCHQDKLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O2/c1-31-10-11-33-18-17(31)19(27-9-7-14-4-3-8-26-13-14)30-32-20(28-29-21(18)32)15-5-2-6-16(12-15)34-22(23,24)25/h2-6,8,12,14H,7,9-11,13H2,1H3,(H,27,30).

What are the key properties of N-[2-(2,3-dihydropyridin-3-yl)ethyl]-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine?

N-[2-(2,3-dihydropyridin-3-yl)ethyl]-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine has a molecular weight of 473.46 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(2,3-dihydropyridin-3-yl)ethyl]-10-methyl-5-[3-(trifluoromethoxy)phenyl]-13-oxa-3,4,6,7,10-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-8-amine is sourced from PubChem (CID 90084244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).