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

C13H19F3N2O3 — CID 79915774

IUPAC2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESO=C1C2CCCCN2C(=O)CCN1CCOCC(F)(F)F
InChIInChI=1S/C13H19F3N2O3/c14-13(15,16)9-21-8-7-17-6-4-11(19)18-5-2-1-3-10(18)12(17)20/h10H,1-9H2
InChIKeyOVBSQDDTLCUGOB-UHFFFAOYSA-N
MW308.30 g/mol
LogP1.18
Rot. Bonds4

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

2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 79915774) has the molecular formula C13H19F3N2O3 and a molecular weight of 308.30 g/mol. Its IUPAC name is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
PubChem CID79915774
Molecular FormulaC13H19F3N2O3
Molecular Weight308.30 g/mol
Exact Mass308.13
IUPAC Name2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESO=C1C2CCCCN2C(=O)CCN1CCOCC(F)(F)F
InChIInChI=1S/C13H19F3N2O3/c14-13(15,16)9-21-8-7-17-6-4-11(19)18-5-2-1-3-10(18)12(17)20/h10H,1-9H2
InChIKeyOVBSQDDTLCUGOB-UHFFFAOYSA-N
XLogP1.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione with MolForge

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Related Compounds

1-Methyl-7-(morpholinocarbonyl)-2-azepanone
CID 110196297
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
2-(3,3,3-trifluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79932903
2-[2-(2,2-difluoroethoxy)ethyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 105909237
2-(4,4,4-trifluorobutan-2-yl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 105928573
2-(2,2,3,3-tetrafluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 106290682
2-(2,2-difluoroethyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 115408829
2-(4,4,4-trifluorobutyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 115522512
2-(5,5,5-trifluoropentyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 115522556
Morpholin-4-yl-[1-(2,2,2-trifluoroethyl)piperidin-2-yl]methanone
CID 122136924
morpholin-4-yl-[(2S)-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methanone
CID 124605945
morpholin-4-yl-[(2R)-1-(2,2,2-trifluoroethyl)piperidin-2-yl]methanone
CID 124605946

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione (CID 79915774) is 2-[2-(2,2,2-trifluoroethoxy)ethyl]-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-(2,2,2-trifluoroethoxy)ethyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is O=C1C2CCCCN2C(=O)CCN1CCOCC(F)(F)F.
What is the InChIKey of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is OVBSQDDTLCUGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O3/c14-13(15,16)9-21-8-7-17-6-4-11(19)18-5-2-1-3-10(18)12(17)20/h10H,1-9H2.
What are the key properties of 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 308.30 g/mol, XLogP of 1.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2,2-trifluoroethoxy)ethyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 79915774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).