2-(2,2,2-trifluoroethyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione

C11H15F3N2O2 — CID 79932804

IUPAC2-(2,2,2-trifluoroethyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESO=C1C2CCCCN2C(=O)CCN1CC(F)(F)F
InChIInChI=1S/C11H15F3N2O2/c12-11(13,14)7-15-6-4-9(17)16-5-2-1-3-8(16)10(15)18/h8H,1-7H2
InChIKeyTVGGEWJHBFOJFP-UHFFFAOYSA-N
MW264.25 g/mol
LogP1.16
Rot. Bonds1

About 2-(2,2,2-trifluoroethyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione

2-(2,2,2-trifluoroethyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 79932804) has the molecular formula C11H15F3N2O2 and a molecular weight of 264.25 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
PubChem CID79932804
Molecular FormulaC11H15F3N2O2
Molecular Weight264.25 g/mol
Exact Mass264.11
IUPAC Name2-(2,2,2-trifluoroethyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESO=C1C2CCCCN2C(=O)CCN1CC(F)(F)F
InChIInChI=1S/C11H15F3N2O2/c12-11(13,14)7-15-6-4-9(17)16-5-2-1-3-8(16)10(15)18/h8H,1-7H2
InChIKeyTVGGEWJHBFOJFP-UHFFFAOYSA-N
XLogP1.16
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.25
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2,2-trifluoroethyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-(2,2,2-trifluoroethyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione (CID 79932804) is 2-(2,2,2-trifluoroethyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione.
What is the SMILES notation for 2-(2,2,2-trifluoroethyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-(2,2,2-trifluoroethyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is O=C1C2CCCCN2C(=O)CCN1CC(F)(F)F.
What is the InChIKey of 2-(2,2,2-trifluoroethyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is TVGGEWJHBFOJFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O2/c12-11(13,14)7-15-6-4-9(17)16-5-2-1-3-8(16)10(15)18/h8H,1-7H2.
What are the key properties of 2-(2,2,2-trifluoroethyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
2-(2,2,2-trifluoroethyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 264.25 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 79932804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).