[7-[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-yl]-7-azaspiro[3.5]nonan-2-yl]methanamine

C24H28F3N7O2 — CID 71294578

IUPAC[7-[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-yl]-7-azaspiro[3.5]nonan-2-yl]methanamine
SMILESCN1CCOc2c1c(N1CCC3(CC1)CC(CN)C3)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21
InChIInChI=1S/C24H28F3N7O2/c1-32-9-10-35-19-18(32)21(33-7-5-23(6-8-33)12-15(13-23)14-28)31-34-20(29-30-22(19)34)16-3-2-4-17(11-16)36-24(25,26)27/h2-4,11,15H,5-10,12-14,28H2,1H3
InChIKeyQIUONUAAGXIPCW-UHFFFAOYSA-N
MW503.53 g/mol
LogP3.47
Rot. Bonds4

About [7-[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-yl]-7-azaspiro[3.5]nonan-2-yl]methanamine

[7-[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-yl]-7-azaspiro[3.5]nonan-2-yl]methanamine (PubChem CID 71294578) has the molecular formula C24H28F3N7O2 and a molecular weight of 503.53 g/mol. Its IUPAC name is [7-[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-yl]-7-azaspiro[3.5]nonan-2-yl]methanamine.

Molecular Properties

Compound Name[7-[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-yl]-7-azaspiro[3.5]nonan-2-yl]methanamine
PubChem CID71294578
Molecular FormulaC24H28F3N7O2
Molecular Weight503.53 g/mol
Exact Mass503.23
IUPAC Name[7-[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-yl]-7-azaspiro[3.5]nonan-2-yl]methanamine
SMILESCN1CCOc2c1c(N1CCC3(CC1)CC(CN)C3)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21
InChIInChI=1S/C24H28F3N7O2/c1-32-9-10-35-19-18(32)21(33-7-5-23(6-8-33)12-15(13-23)14-28)31-34-20(29-30-22(19)34)16-3-2-4-17(11-16)36-24(25,26)27/h2-4,11,15H,5-10,12-14,28H2,1H3
InChIKeyQIUONUAAGXIPCW-UHFFFAOYSA-N
XLogP3.47
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.53
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [7-[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-yl]-7-azaspiro[3.5]nonan-2-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-[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-yl]-7-azaspiro[3.5]nonan-2-yl]methanamine?
The IUPAC name of [7-[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-yl]-7-azaspiro[3.5]nonan-2-yl]methanamine (CID 71294578) is [7-[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-yl]-7-azaspiro[3.5]nonan-2-yl]methanamine.
What is the SMILES notation for [7-[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-yl]-7-azaspiro[3.5]nonan-2-yl]methanamine?
The canonical SMILES for [7-[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-yl]-7-azaspiro[3.5]nonan-2-yl]methanamine is CN1CCOc2c1c(N1CCC3(CC1)CC(CN)C3)nn1c(-c3cccc(OC(F)(F)F)c3)nnc21.
What is the InChIKey of [7-[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-yl]-7-azaspiro[3.5]nonan-2-yl]methanamine?
The InChIKey is QIUONUAAGXIPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N7O2/c1-32-9-10-35-19-18(32)21(33-7-5-23(6-8-33)12-15(13-23)14-28)31-34-20(29-30-22(19)34)16-3-2-4-17(11-16)36-24(25,26)27/h2-4,11,15H,5-10,12-14,28H2,1H3.
What are the key properties of [7-[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-yl]-7-azaspiro[3.5]nonan-2-yl]methanamine?
[7-[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-yl]-7-azaspiro[3.5]nonan-2-yl]methanamine has a molecular weight of 503.53 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[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-yl]-7-azaspiro[3.5]nonan-2-yl]methanamine is sourced from PubChem (CID 71294578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).