N-ethyl-10-methyl-N-(2-morpholin-4-ylethyl)-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

C23H28F3N7O3 — CID 67306001

About N-ethyl-10-methyl-N-(2-morpholin-4-ylethyl)-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-ethyl-10-methyl-N-(2-morpholin-4-ylethyl)-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 67306001) has the molecular formula C23H28F3N7O3 and a molecular weight of 507.52 g/mol. Its IUPAC name is N-ethyl-10-methyl-N-(2-morpholin-4-ylethyl)-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-ethyl-10-methyl-N-(2-morpholin-4-ylethyl)-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: 67306001
• Molecular Formula: C23H28F3N7O3
• Molecular Weight: 507.52 g/mol
• Exact Mass: 507.22
• IUPAC Name: N-ethyl-10-methyl-N-(2-morpholin-4-ylethyl)-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: CCN(CCN1CCOCC1)c1nn2c(-c3cccc(OC(F)(F)F)c3)nnc2c2c1N(C)CCO2
• InChI: InChI=1S/C23H28F3N7O3/c1-3-32(8-7-31-10-12-34-13-11-31)21-18-19(35-14-9-30(18)2)22-28-27-20(33(22)29-21)16-5-4-6-17(15-16)36-23(24,25)26/h4-6,15H,3,7-14H2,1-2H3
• InChIKey: XJOLRQADGJFORD-UHFFFAOYSA-N
• XLogP: 2.68
• TPSA: 80.49 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.52
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-ethyl-10-methyl-N-(2-morpholin-4-ylethyl)-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-ethyl-10-methyl-N-(2-morpholin-4-ylethyl)-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 67306001) is N-ethyl-10-methyl-N-(2-morpholin-4-ylethyl)-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-ethyl-10-methyl-N-(2-morpholin-4-ylethyl)-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-ethyl-10-methyl-N-(2-morpholin-4-ylethyl)-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 CCN(CCN1CCOCC1)c1nn2c(-c3cccc(OC(F)(F)F)c3)nnc2c2c1N(C)CCO2.

What is the InChIKey of N-ethyl-10-methyl-N-(2-morpholin-4-ylethyl)-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 XJOLRQADGJFORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3N7O3/c1-3-32(8-7-31-10-12-34-13-11-31)21-18-19(35-14-9-30(18)2)22-28-27-20(33(22)29-21)16-5-4-6-17(15-16)36-23(24,25)26/h4-6,15H,3,7-14H2,1-2H3.

What are the key properties of N-ethyl-10-methyl-N-(2-morpholin-4-ylethyl)-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-ethyl-10-methyl-N-(2-morpholin-4-ylethyl)-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 507.52 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-10-methyl-N-(2-morpholin-4-ylethyl)-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 67306001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).