11-(pyrazin-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

C22H21F3N6O — CID 139034103

IUPAC11-(pyrazin-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
SMILESO=C1C2=C(CCN(Cc3cnccn3)C2)N2CCN=C2N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N6O/c23-22(24,25)16-3-1-15(2-4-16)12-31-20(32)18-14-29(13-17-11-26-6-7-27-17)9-5-19(18)30-10-8-28-21(30)31/h1-4,6-7,11H,5,8-10,12-14H2
InChIKeyQKJFJTOEWHDSQM-UHFFFAOYSA-N
MW442.45 g/mol
LogP2.67
Rot. Bonds4

About 11-(pyrazin-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

11-(pyrazin-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (PubChem CID 139034103) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 11-(pyrazin-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.

Molecular Properties

Compound Name11-(pyrazin-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
PubChem CID139034103
Molecular FormulaC22H21F3N6O
Molecular Weight442.45 g/mol
Exact Mass442.17
IUPAC Name11-(pyrazin-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
SMILESO=C1C2=C(CCN(Cc3cnccn3)C2)N2CCN=C2N1Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H21F3N6O/c23-22(24,25)16-3-1-15(2-4-16)12-31-20(32)18-14-29(13-17-11-26-6-7-27-17)9-5-19(18)30-10-8-28-21(30)31/h1-4,6-7,11H,5,8-10,12-14H2
InChIKeyQKJFJTOEWHDSQM-UHFFFAOYSA-N
XLogP2.67
TPSA64.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 11-(pyrazin-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-(pyrazin-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The IUPAC name of 11-(pyrazin-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (CID 139034103) is 11-(pyrazin-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.
What is the SMILES notation for 11-(pyrazin-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The canonical SMILES for 11-(pyrazin-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is O=C1C2=C(CCN(Cc3cnccn3)C2)N2CCN=C2N1Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 11-(pyrazin-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
The InChIKey is QKJFJTOEWHDSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O/c23-22(24,25)16-3-1-15(2-4-16)12-31-20(32)18-14-29(13-17-11-26-6-7-27-17)9-5-19(18)30-10-8-28-21(30)31/h1-4,6-7,11H,5,8-10,12-14H2.
What are the key properties of 11-(pyrazin-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?
11-(pyrazin-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one has a molecular weight of 442.45 g/mol, XLogP of 2.67, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(pyrazin-2-ylmethyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is sourced from PubChem (CID 139034103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).