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

C14H21F3N2O2 — CID 115522556

IUPAC2-(5,5,5-trifluoropentyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESO=C1C2CCCCN2C(=O)CCN1CCCCC(F)(F)F
InChIInChI=1S/C14H21F3N2O2/c15-14(16,17)7-2-4-8-18-10-6-12(20)19-9-3-1-5-11(19)13(18)21/h11H,1-10H2
InChIKeyFIJYYZOTJWECKD-UHFFFAOYSA-N
MW306.33 g/mol
LogP2.33
Rot. Bonds4

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

2-(5,5,5-trifluoropentyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 115522556) has the molecular formula C14H21F3N2O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 2-(5,5,5-trifluoropentyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-(5,5,5-trifluoropentyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
PubChem CID115522556
Molecular FormulaC14H21F3N2O2
Molecular Weight306.33 g/mol
Exact Mass306.16
IUPAC Name2-(5,5,5-trifluoropentyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESO=C1C2CCCCN2C(=O)CCN1CCCCC(F)(F)F
InChIInChI=1S/C14H21F3N2O2/c15-14(16,17)7-2-4-8-18-10-6-12(20)19-9-3-1-5-11(19)13(18)21/h11H,1-10H2
InChIKeyFIJYYZOTJWECKD-UHFFFAOYSA-N
XLogP2.33
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(5,5,5-trifluoropentyl)-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

2-[3-(dimethylamino)propyl]-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944185
2-propyl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 79944247
2-(2-ethoxyethyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79932060
2-(4-aminobutyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79941227
2-octyl-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 115565161
3-ethyl-2-(5,5,5-trifluoropentyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 115522563
2-pent-3-ynyl-3,4,7,8,9,9a-hexahydropyrrolo[1,2-a][1,4]diazepine-1,5-dione
CID 116645639
3-tert-butyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane-2,5-dione
CID 115522542
3-ethyl-2-(3,3,3-trifluoropropyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79932732
2-(2-methyl-3-methylsulfanylpropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79932313
2-[(4-methylphenyl)methyl]-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 79918530
2-(2-cyclohexylethyl)-3,6,7,8,9,9a-hexahydropyrido[1,2-a]pyrazine-1,4-dione
CID 79929577

Frequently Asked Questions

What is the IUPAC name of 2-(5,5,5-trifluoropentyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 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) is 2-(5,5,5-trifluoropentyl)-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-(5,5,5-trifluoropentyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-(5,5,5-trifluoropentyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is O=C1C2CCCCN2C(=O)CCN1CCCCC(F)(F)F.
What is the InChIKey of 2-(5,5,5-trifluoropentyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is FIJYYZOTJWECKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O2/c15-14(16,17)7-2-4-8-18-10-6-12(20)19-9-3-1-5-11(19)13(18)21/h11H,1-10H2.
What are the key properties of 2-(5,5,5-trifluoropentyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
2-(5,5,5-trifluoropentyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 306.33 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5,5-trifluoropentyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 115522556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).