1-(2-fluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione

C10H17FN2O2 — CID 80696463

IUPAC1-(2-fluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC(C)C1NC(=O)CCN(CCF)C1=O
InChIInChI=1S/C10H17FN2O2/c1-7(2)9-10(15)13(6-4-11)5-3-8(14)12-9/h7,9H,3-6H2,1-2H3,(H,12,14)
InChIKeyXHEQLBCIKMFNTF-UHFFFAOYSA-N
MW216.26 g/mol
LogP0.33
Rot. Bonds3

About 1-(2-fluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione

1-(2-fluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione (PubChem CID 80696463) has the molecular formula C10H17FN2O2 and a molecular weight of 216.26 g/mol. Its IUPAC name is 1-(2-fluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione.

Molecular Properties

Compound Name1-(2-fluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
PubChem CID80696463
Molecular FormulaC10H17FN2O2
Molecular Weight216.26 g/mol
Exact Mass216.13
IUPAC Name1-(2-fluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione
SMILESCC(C)C1NC(=O)CCN(CCF)C1=O
InChIInChI=1S/C10H17FN2O2/c1-7(2)9-10(15)13(6-4-11)5-3-8(14)12-9/h7,9H,3-6H2,1-2H3,(H,12,14)
InChIKeyXHEQLBCIKMFNTF-UHFFFAOYSA-N
XLogP0.33
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.26
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The IUPAC name of 1-(2-fluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione (CID 80696463) is 1-(2-fluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione.
What is the SMILES notation for 1-(2-fluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The canonical SMILES for 1-(2-fluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione is CC(C)C1NC(=O)CCN(CCF)C1=O.
What is the InChIKey of 1-(2-fluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
The InChIKey is XHEQLBCIKMFNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FN2O2/c1-7(2)9-10(15)13(6-4-11)5-3-8(14)12-9/h7,9H,3-6H2,1-2H3,(H,12,14).
What are the key properties of 1-(2-fluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione?
1-(2-fluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione has a molecular weight of 216.26 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluoroethyl)-3-propan-2-yl-1,4-diazepane-2,5-dione is sourced from PubChem (CID 80696463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).