2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2,3-dimethoxy-5-(trifluoromethyl)pyridine

C23H26F3N5O2 — CID 156817919

IUPAC2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2,3-dimethoxy-5-(trifluoromethyl)pyridine
SMILESCOc1cc(C(F)(F)F)cnc1OC.c1cc2c3c(n1)nc(CN1CC4CC4C1)n3CCC2
InChIInChI=1S/C15H18N4.C8H8F3NO2/c1-2-10-3-4-16-15-14(10)19(5-1)13(17-15)9-18-7-11-6-12(11)8-18;1-13-6-3-5(8(9,10)11)4-12-7(6)14-2/h3-4,11-12H,1-2,5-9H2;3-4H,1-2H3
InChIKeyRRIGOBRWCDQFQK-UHFFFAOYSA-N
MW461.49 g/mol
LogP3.95
Rot. Bonds4

About 2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2,3-dimethoxy-5-(trifluoromethyl)pyridine

2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2,3-dimethoxy-5-(trifluoromethyl)pyridine (PubChem CID 156817919) has the molecular formula C23H26F3N5O2 and a molecular weight of 461.49 g/mol. Its IUPAC name is 2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2,3-dimethoxy-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2,3-dimethoxy-5-(trifluoromethyl)pyridine
PubChem CID156817919
Molecular FormulaC23H26F3N5O2
Molecular Weight461.49 g/mol
Exact Mass461.20
IUPAC Name2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2,3-dimethoxy-5-(trifluoromethyl)pyridine
SMILESCOc1cc(C(F)(F)F)cnc1OC.c1cc2c3c(n1)nc(CN1CC4CC4C1)n3CCC2
InChIInChI=1S/C15H18N4.C8H8F3NO2/c1-2-10-3-4-16-15-14(10)19(5-1)13(17-15)9-18-7-11-6-12(11)8-18;1-13-6-3-5(8(9,10)11)4-12-7(6)14-2/h3-4,11-12H,1-2,5-9H2;3-4H,1-2H3
InChIKeyRRIGOBRWCDQFQK-UHFFFAOYSA-N
XLogP3.95
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2,3-dimethoxy-5-(trifluoromethyl)pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2,3-dimethoxy-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2,3-dimethoxy-5-(trifluoromethyl)pyridine (CID 156817919) is 2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2,3-dimethoxy-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2,3-dimethoxy-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2,3-dimethoxy-5-(trifluoromethyl)pyridine is COc1cc(C(F)(F)F)cnc1OC.c1cc2c3c(n1)nc(CN1CC4CC4C1)n3CCC2.
What is the InChIKey of 2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2,3-dimethoxy-5-(trifluoromethyl)pyridine?
The InChIKey is RRIGOBRWCDQFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4.C8H8F3NO2/c1-2-10-3-4-16-15-14(10)19(5-1)13(17-15)9-18-7-11-6-12(11)8-18;1-13-6-3-5(8(9,10)11)4-12-7(6)14-2/h3-4,11-12H,1-2,5-9H2;3-4H,1-2H3.
What are the key properties of 2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2,3-dimethoxy-5-(trifluoromethyl)pyridine?
2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2,3-dimethoxy-5-(trifluoromethyl)pyridine has a molecular weight of 461.49 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azabicyclo[3.1.0]hexan-3-ylmethyl)-1,3,5-triazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraene;2,3-dimethoxy-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 156817919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).