3-(4-fluorophenyl)-1,3-diazepane-2,4-dione

C11H11FN2O2 — CID 80541122

IUPAC3-(4-fluorophenyl)-1,3-diazepane-2,4-dione
SMILESO=C1CCCNC(=O)N1c1ccc(F)cc1
InChIInChI=1S/C11H11FN2O2/c12-8-3-5-9(6-4-8)14-10(15)2-1-7-13-11(14)16/h3-6H,1-2,7H2,(H,13,16)
InChIKeyGJTCMDRZXVEDNE-UHFFFAOYSA-N
MW222.22 g/mol
LogP1.66
Rot. Bonds1

About 3-(4-fluorophenyl)-1,3-diazepane-2,4-dione

3-(4-fluorophenyl)-1,3-diazepane-2,4-dione (PubChem CID 80541122) has the molecular formula C11H11FN2O2 and a molecular weight of 222.22 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1,3-diazepane-2,4-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1,3-diazepane-2,4-dione
PubChem CID80541122
Molecular FormulaC11H11FN2O2
Molecular Weight222.22 g/mol
Exact Mass222.08
IUPAC Name3-(4-fluorophenyl)-1,3-diazepane-2,4-dione
SMILESO=C1CCCNC(=O)N1c1ccc(F)cc1
InChIInChI=1S/C11H11FN2O2/c12-8-3-5-9(6-4-8)14-10(15)2-1-7-13-11(14)16/h3-6H,1-2,7H2,(H,13,16)
InChIKeyGJTCMDRZXVEDNE-UHFFFAOYSA-N
XLogP1.66
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1,3-diazepane-2,4-dione?
The IUPAC name of 3-(4-fluorophenyl)-1,3-diazepane-2,4-dione (CID 80541122) is 3-(4-fluorophenyl)-1,3-diazepane-2,4-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-1,3-diazepane-2,4-dione?
The canonical SMILES for 3-(4-fluorophenyl)-1,3-diazepane-2,4-dione is O=C1CCCNC(=O)N1c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-1,3-diazepane-2,4-dione?
The InChIKey is GJTCMDRZXVEDNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FN2O2/c12-8-3-5-9(6-4-8)14-10(15)2-1-7-13-11(14)16/h3-6H,1-2,7H2,(H,13,16).
What are the key properties of 3-(4-fluorophenyl)-1,3-diazepane-2,4-dione?
3-(4-fluorophenyl)-1,3-diazepane-2,4-dione has a molecular weight of 222.22 g/mol, XLogP of 1.66, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1,3-diazepane-2,4-dione is sourced from PubChem (CID 80541122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).