3-methyl-8-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5H-pyrido[1,2-a][1,4]diazepine-1,7-dione

C22H22F3N7O2 — CID 146383833

IUPAC3-methyl-8-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5H-pyrido[1,2-a][1,4]diazepine-1,7-dione
SMILESCC1=CCn2c(ccc(-n3cnc(C)c3)c2=O)C(=O)N1Cc1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C22H22F3N7O2/c1-13-9-29(12-26-13)16-4-5-17-21(34)31(14(2)7-8-30(17)20(16)33)11-19-28-27-18-6-3-15(10-32(18)19)22(23,24)25/h4-5,7,9,12,15H,3,6,8,10-11H2,1-2H3
InChIKeyAZOIVNRAAPJOBS-UHFFFAOYSA-N
MW473.46 g/mol
LogP2.62
Rot. Bonds3

About 3-methyl-8-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5H-pyrido[1,2-a][1,4]diazepine-1,7-dione

3-methyl-8-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5H-pyrido[1,2-a][1,4]diazepine-1,7-dione (PubChem CID 146383833) has the molecular formula C22H22F3N7O2 and a molecular weight of 473.46 g/mol. Its IUPAC name is 3-methyl-8-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5H-pyrido[1,2-a][1,4]diazepine-1,7-dione.

Molecular Properties

Compound Name3-methyl-8-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5H-pyrido[1,2-a][1,4]diazepine-1,7-dione
PubChem CID146383833
Molecular FormulaC22H22F3N7O2
Molecular Weight473.46 g/mol
Exact Mass473.18
IUPAC Name3-methyl-8-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5H-pyrido[1,2-a][1,4]diazepine-1,7-dione
SMILESCC1=CCn2c(ccc(-n3cnc(C)c3)c2=O)C(=O)N1Cc1nnc2n1CC(C(F)(F)F)CC2
InChIInChI=1S/C22H22F3N7O2/c1-13-9-29(12-26-13)16-4-5-17-21(34)31(14(2)7-8-30(17)20(16)33)11-19-28-27-18-6-3-15(10-32(18)19)22(23,24)25/h4-5,7,9,12,15H,3,6,8,10-11H2,1-2H3
InChIKeyAZOIVNRAAPJOBS-UHFFFAOYSA-N
XLogP2.62
TPSA90.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5H-pyrido[1,2-a][1,4]diazepine-1,7-dione?
The IUPAC name of 3-methyl-8-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5H-pyrido[1,2-a][1,4]diazepine-1,7-dione (CID 146383833) is 3-methyl-8-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5H-pyrido[1,2-a][1,4]diazepine-1,7-dione.
What is the SMILES notation for 3-methyl-8-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5H-pyrido[1,2-a][1,4]diazepine-1,7-dione?
The canonical SMILES for 3-methyl-8-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5H-pyrido[1,2-a][1,4]diazepine-1,7-dione is CC1=CCn2c(ccc(-n3cnc(C)c3)c2=O)C(=O)N1Cc1nnc2n1CC(C(F)(F)F)CC2.
What is the InChIKey of 3-methyl-8-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5H-pyrido[1,2-a][1,4]diazepine-1,7-dione?
The InChIKey is AZOIVNRAAPJOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N7O2/c1-13-9-29(12-26-13)16-4-5-17-21(34)31(14(2)7-8-30(17)20(16)33)11-19-28-27-18-6-3-15(10-32(18)19)22(23,24)25/h4-5,7,9,12,15H,3,6,8,10-11H2,1-2H3.
What are the key properties of 3-methyl-8-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5H-pyrido[1,2-a][1,4]diazepine-1,7-dione?
3-methyl-8-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5H-pyrido[1,2-a][1,4]diazepine-1,7-dione has a molecular weight of 473.46 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(4-methylimidazol-1-yl)-2-[[6-(trifluoromethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl]-5H-pyrido[1,2-a][1,4]diazepine-1,7-dione is sourced from PubChem (CID 146383833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).