4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one

C12H16F3N3O3 — CID 62897940

IUPAC4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)CCCN1
InChIInChI=1S/C12H16F3N3O3/c13-12(14,15)7-18-5-8(4-10(18)20)11(21)17-3-1-2-16-9(19)6-17/h8H,1-7H2,(H,16,19)
InChIKeyRNYHHIRDRKULOC-UHFFFAOYSA-N
MW307.27 g/mol
LogP-0.25
Rot. Bonds2

About 4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one

4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one (PubChem CID 62897940) has the molecular formula C12H16F3N3O3 and a molecular weight of 307.27 g/mol. Its IUPAC name is 4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one
PubChem CID62897940
Molecular FormulaC12H16F3N3O3
Molecular Weight307.27 g/mol
Exact Mass307.11
IUPAC Name4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one
SMILESO=C1CN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)CCCN1
InChIInChI=1S/C12H16F3N3O3/c13-12(14,15)7-18-5-8(4-10(18)20)11(21)17-3-1-2-16-9(19)6-17/h8H,1-7H2,(H,16,19)
InChIKeyRNYHHIRDRKULOC-UHFFFAOYSA-N
XLogP-0.25
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.27
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one (CID 62897940) is 4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one is O=C1CN(C(=O)C2CC(=O)N(CC(F)(F)F)C2)CCCN1.
What is the InChIKey of 4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one?
The InChIKey is RNYHHIRDRKULOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3/c13-12(14,15)7-18-5-8(4-10(18)20)11(21)17-3-1-2-16-9(19)6-17/h8H,1-7H2,(H,16,19).
What are the key properties of 4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one?
4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one has a molecular weight of 307.27 g/mol, XLogP of -0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]-1,4-diazepan-2-one is sourced from PubChem (CID 62897940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).