3,3-diethyl-1-(3-fluoropropyl)-7-methyl-1,4-diazepane-2,5-dione

C13H23FN2O2 — CID 81110999

IUPAC3,3-diethyl-1-(3-fluoropropyl)-7-methyl-1,4-diazepane-2,5-dione
SMILESCCC1(CC)NC(=O)CC(C)N(CCCF)C1=O
InChIInChI=1S/C13H23FN2O2/c1-4-13(5-2)12(18)16(8-6-7-14)10(3)9-11(17)15-13/h10H,4-9H2,1-3H3,(H,15,17)
InChIKeySRXAGKPURQISRV-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.64
Rot. Bonds5

About 3,3-diethyl-1-(3-fluoropropyl)-7-methyl-1,4-diazepane-2,5-dione

3,3-diethyl-1-(3-fluoropropyl)-7-methyl-1,4-diazepane-2,5-dione (PubChem CID 81110999) has the molecular formula C13H23FN2O2 and a molecular weight of 258.34 g/mol. Its IUPAC name is 3,3-diethyl-1-(3-fluoropropyl)-7-methyl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name3,3-diethyl-1-(3-fluoropropyl)-7-methyl-1,4-diazepane-2,5-dione
PubChem CID81110999
Molecular FormulaC13H23FN2O2
Molecular Weight258.34 g/mol
Exact Mass258.17
IUPAC Name3,3-diethyl-1-(3-fluoropropyl)-7-methyl-1,4-diazepane-2,5-dione
SMILESCCC1(CC)NC(=O)CC(C)N(CCCF)C1=O
InChIInChI=1S/C13H23FN2O2/c1-4-13(5-2)12(18)16(8-6-7-14)10(3)9-11(17)15-13/h10H,4-9H2,1-3H3,(H,15,17)
InChIKeySRXAGKPURQISRV-UHFFFAOYSA-N
XLogP1.64
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.64
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)-7-methyl-1,4-diazepane-2,5-dione?
The IUPAC name of 3,3-diethyl-1-(3-fluoropropyl)-7-methyl-1,4-diazepane-2,5-dione (CID 81110999) is 3,3-diethyl-1-(3-fluoropropyl)-7-methyl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 3,3-diethyl-1-(3-fluoropropyl)-7-methyl-1,4-diazepane-2,5-dione?
The canonical SMILES for 3,3-diethyl-1-(3-fluoropropyl)-7-methyl-1,4-diazepane-2,5-dione is CCC1(CC)NC(=O)CC(C)N(CCCF)C1=O.
What is the InChIKey of 3,3-diethyl-1-(3-fluoropropyl)-7-methyl-1,4-diazepane-2,5-dione?
The InChIKey is SRXAGKPURQISRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23FN2O2/c1-4-13(5-2)12(18)16(8-6-7-14)10(3)9-11(17)15-13/h10H,4-9H2,1-3H3,(H,15,17).
What are the key properties of 3,3-diethyl-1-(3-fluoropropyl)-7-methyl-1,4-diazepane-2,5-dione?
3,3-diethyl-1-(3-fluoropropyl)-7-methyl-1,4-diazepane-2,5-dione has a molecular weight of 258.34 g/mol, XLogP of 1.64, 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)-7-methyl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 81110999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).