3,3-diethyl-1-(3-fluoropropyl)-1,4-diazepane-2,5-dione

C12H21FN2O2 — CID 81111000

IUPAC3,3-diethyl-1-(3-fluoropropyl)-1,4-diazepane-2,5-dione
SMILESCCC1(CC)NC(=O)CCN(CCCF)C1=O
InChIInChI=1S/C12H21FN2O2/c1-3-12(4-2)11(17)15(8-5-7-13)9-6-10(16)14-12/h3-9H2,1-2H3,(H,14,16)
InChIKeyCSIAVKIYWSHZSZ-UHFFFAOYSA-N
MW244.31 g/mol
LogP1.25
Rot. Bonds5

About 3,3-diethyl-1-(3-fluoropropyl)-1,4-diazepane-2,5-dione

3,3-diethyl-1-(3-fluoropropyl)-1,4-diazepane-2,5-dione (PubChem CID 81111000) has the molecular formula C12H21FN2O2 and a molecular weight of 244.31 g/mol. Its IUPAC name is 3,3-diethyl-1-(3-fluoropropyl)-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3-diethyl-1-(3-fluoropropyl)-1,4-diazepane-2,5-dione
PubChem CID81111000
Molecular FormulaC12H21FN2O2
Molecular Weight244.31 g/mol
Exact Mass244.16
IUPAC Name3,3-diethyl-1-(3-fluoropropyl)-1,4-diazepane-2,5-dione
SMILESCCC1(CC)NC(=O)CCN(CCCF)C1=O
InChIInChI=1S/C12H21FN2O2/c1-3-12(4-2)11(17)15(8-5-7-13)9-6-10(16)14-12/h3-9H2,1-2H3,(H,14,16)
InChIKeyCSIAVKIYWSHZSZ-UHFFFAOYSA-N
XLogP1.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.31
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,3-diethyl-1-(3-fluoropropyl)-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3-diethyl-1-(3-fluoropropyl)-1,4-diazepane-2,5-dione (CID 81111000) is 3,3-diethyl-1-(3-fluoropropyl)-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3-diethyl-1-(3-fluoropropyl)-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3-diethyl-1-(3-fluoropropyl)-1,4-diazepane-2,5-dione is CCC1(CC)NC(=O)CCN(CCCF)C1=O.
What is the InChIKey of 3,3-diethyl-1-(3-fluoropropyl)-1,4-diazepane-2,5-dione?
The InChIKey is CSIAVKIYWSHZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21FN2O2/c1-3-12(4-2)11(17)15(8-5-7-13)9-6-10(16)14-12/h3-9H2,1-2H3,(H,14,16).
What are the key properties of 3,3-diethyl-1-(3-fluoropropyl)-1,4-diazepane-2,5-dione?
3,3-diethyl-1-(3-fluoropropyl)-1,4-diazepane-2,5-dione has a molecular weight of 244.31 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-diethyl-1-(3-fluoropropyl)-1,4-diazepane-2,5-dione is sourced from PubChem (CID 81111000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).