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

C12H17F3N2O2 — CID 79932903

IUPAC2-(3,3,3-trifluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESO=C1C2CCCCN2C(=O)CCN1CCC(F)(F)F
InChIInChI=1S/C12H17F3N2O2/c13-12(14,15)5-8-16-7-4-10(18)17-6-2-1-3-9(17)11(16)19/h9H,1-8H2
InChIKeyZMNXGKFEHOJQCL-UHFFFAOYSA-N
MW278.27 g/mol
LogP1.55
Rot. Bonds2

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

2-(3,3,3-trifluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione (PubChem CID 79932903) has the molecular formula C12H17F3N2O2 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-(3,3,3-trifluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione.

Molecular Properties

Compound Name2-(3,3,3-trifluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
PubChem CID79932903
Molecular FormulaC12H17F3N2O2
Molecular Weight278.27 g/mol
Exact Mass278.12
IUPAC Name2-(3,3,3-trifluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
SMILESO=C1C2CCCCN2C(=O)CCN1CCC(F)(F)F
InChIInChI=1S/C12H17F3N2O2/c13-12(14,15)5-8-16-7-4-10(18)17-6-2-1-3-9(17)11(16)19/h9H,1-8H2
InChIKeyZMNXGKFEHOJQCL-UHFFFAOYSA-N
XLogP1.55
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3,3-trifluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The IUPAC name of 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) is 2-(3,3,3-trifluoropropyl)-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-(3,3,3-trifluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The canonical SMILES for 2-(3,3,3-trifluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is O=C1C2CCCCN2C(=O)CCN1CCC(F)(F)F.
What is the InChIKey of 2-(3,3,3-trifluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
The InChIKey is ZMNXGKFEHOJQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N2O2/c13-12(14,15)5-8-16-7-4-10(18)17-6-2-1-3-9(17)11(16)19/h9H,1-8H2.
What are the key properties of 2-(3,3,3-trifluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione?
2-(3,3,3-trifluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione has a molecular weight of 278.27 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3,3-trifluoropropyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione is sourced from PubChem (CID 79932903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).