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

C13H19F3N2O2 — CID 115522512

IUPAC2-(4,4,4-trifluorobutyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESO=C1C2CCCCN2C(=O)CCN1CCCC(F)(F)F
InChIInChI=1S/C13H19F3N2O2/c14-13(15,16)6-3-7-17-9-5-11(19)18-8-2-1-4-10(18)12(17)20/h10H,1-9H2
InChIKeyWXMBTOLDAAIZMP-UHFFFAOYSA-N
MW292.30 g/mol
LogP1.94
Rot. Bonds3

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

2-(4,4,4-trifluorobutyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 115522512) has the molecular formula C13H19F3N2O2 and a molecular weight of 292.30 g/mol. Its IUPAC name is 2-(4,4,4-trifluorobutyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-(4,4,4-trifluorobutyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
PubChem CID115522512
Molecular FormulaC13H19F3N2O2
Molecular Weight292.30 g/mol
Exact Mass292.14
IUPAC Name2-(4,4,4-trifluorobutyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESO=C1C2CCCCN2C(=O)CCN1CCCC(F)(F)F
InChIInChI=1S/C13H19F3N2O2/c14-13(15,16)6-3-7-17-9-5-11(19)18-8-2-1-4-10(18)12(17)20/h10H,1-9H2
InChIKeyWXMBTOLDAAIZMP-UHFFFAOYSA-N
XLogP1.94
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.30
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4,4,4-trifluorobutyl)-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

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1-Methyl-7-(piperidine-1-carbonyl)azepan-2-one
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pyrrolidin-1-yl-[(2S)-1-(3,3,3-trifluoropropyl)piperidin-2-yl]methanone
CID 96358571
1-[1-(4,4,4-Trifluorobutanoyl)piperidin-4-yl]azepane formate
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1-(2,2,2-Trifluoroacetyl)piperidine-2-carboxamide
CID 62735060
3-[[1-(2,2,2-Trifluoroethyl)piperidin-4-yl]amino]azepan-2-one
CID 43782088
1-[4-[2-(Azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 60416186
1-[2-[Methyl(2,2,2-trifluoroethyl)amino]-2-oxoethyl]piperidine-2-carboxamide
CID 60501780
1-[2-Oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]piperidine-2-carboxamide
CID 60501947
3-[Piperidin-4-yl(2,2,2-trifluoroethyl)amino]azepan-2-one
CID 64852576
N-ethyl-1-propanoyl-N-(2,2,2-trifluoroethyl)piperidine-2-carboxamide
CID 75394932

Frequently Asked Questions

What is the IUPAC name of 2-(4,4,4-trifluorobutyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 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) is 2-(4,4,4-trifluorobutyl)-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-(4,4,4-trifluorobutyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-(4,4,4-trifluorobutyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is O=C1C2CCCCN2C(=O)CCN1CCCC(F)(F)F.
What is the InChIKey of 2-(4,4,4-trifluorobutyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is WXMBTOLDAAIZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O2/c14-13(15,16)6-3-7-17-9-5-11(19)18-8-2-1-4-10(18)12(17)20/h10H,1-9H2.
What are the key properties of 2-(4,4,4-trifluorobutyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
2-(4,4,4-trifluorobutyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 292.30 g/mol, XLogP of 1.94, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4,4-trifluorobutyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 115522512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).