8-(2,7-diazaspiro[3.5]nonan-2-yl)-13-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene

C22H24F3N7O2 — CID 53311210

IUPAC8-(2,7-diazaspiro[3.5]nonan-2-yl)-13-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene
SMILESCN1CCOc2c(N3CC4(CCNCC4)C3)nn3c(-c4cccc(OC(F)(F)F)c4)nnc3c21
InChIInChI=1S/C22H24F3N7O2/c1-30-9-10-33-17-16(30)19-28-27-18(14-3-2-4-15(11-14)34-22(23,24)25)32(19)29-20(17)31-12-21(13-31)5-7-26-8-6-21/h2-4,11,26H,5-10,12-13H2,1H3
InChIKeyIQPOTXCPSJOZBK-UHFFFAOYSA-N
MW475.48 g/mol
LogP2.71
Rot. Bonds3

About 8-(2,7-diazaspiro[3.5]nonan-2-yl)-13-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene

8-(2,7-diazaspiro[3.5]nonan-2-yl)-13-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene (PubChem CID 53311210) has the molecular formula C22H24F3N7O2 and a molecular weight of 475.48 g/mol. Its IUPAC name is 8-(2,7-diazaspiro[3.5]nonan-2-yl)-13-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene.

Molecular Properties

Compound Name8-(2,7-diazaspiro[3.5]nonan-2-yl)-13-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene
PubChem CID53311210
Molecular FormulaC22H24F3N7O2
Molecular Weight475.48 g/mol
Exact Mass475.19
IUPAC Name8-(2,7-diazaspiro[3.5]nonan-2-yl)-13-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene
SMILESCN1CCOc2c(N3CC4(CCNCC4)C3)nn3c(-c4cccc(OC(F)(F)F)c4)nnc3c21
InChIInChI=1S/C22H24F3N7O2/c1-30-9-10-33-17-16(30)19-28-27-18(14-3-2-4-15(11-14)34-22(23,24)25)32(19)29-20(17)31-12-21(13-31)5-7-26-8-6-21/h2-4,11,26H,5-10,12-13H2,1H3
InChIKeyIQPOTXCPSJOZBK-UHFFFAOYSA-N
XLogP2.71
TPSA80.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-(2,7-diazaspiro[3.5]nonan-2-yl)-13-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2,7-diazaspiro[3.5]nonan-2-yl)-13-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?
The IUPAC name of 8-(2,7-diazaspiro[3.5]nonan-2-yl)-13-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene (CID 53311210) is 8-(2,7-diazaspiro[3.5]nonan-2-yl)-13-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene.
What is the SMILES notation for 8-(2,7-diazaspiro[3.5]nonan-2-yl)-13-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?
The canonical SMILES for 8-(2,7-diazaspiro[3.5]nonan-2-yl)-13-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene is CN1CCOc2c(N3CC4(CCNCC4)C3)nn3c(-c4cccc(OC(F)(F)F)c4)nnc3c21.
What is the InChIKey of 8-(2,7-diazaspiro[3.5]nonan-2-yl)-13-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?
The InChIKey is IQPOTXCPSJOZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O2/c1-30-9-10-33-17-16(30)19-28-27-18(14-3-2-4-15(11-14)34-22(23,24)25)32(19)29-20(17)31-12-21(13-31)5-7-26-8-6-21/h2-4,11,26H,5-10,12-13H2,1H3.
What are the key properties of 8-(2,7-diazaspiro[3.5]nonan-2-yl)-13-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene?
8-(2,7-diazaspiro[3.5]nonan-2-yl)-13-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene has a molecular weight of 475.48 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,7-diazaspiro[3.5]nonan-2-yl)-13-methyl-5-[3-(trifluoromethoxy)phenyl]-10-oxa-3,4,6,7,13-pentazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene is sourced from PubChem (CID 53311210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).