3-(3-fluorophenyl)-6-methyl-1,3-diazepane-2,4-dione

C12H13FN2O2 — CID 81070455

IUPAC3-(3-fluorophenyl)-6-methyl-1,3-diazepane-2,4-dione
SMILESCC1CNC(=O)N(c2cccc(F)c2)C(=O)C1
InChIInChI=1S/C12H13FN2O2/c1-8-5-11(16)15(12(17)14-7-8)10-4-2-3-9(13)6-10/h2-4,6,8H,5,7H2,1H3,(H,14,17)
InChIKeyFLVVYJCVQHJYHN-UHFFFAOYSA-N
MW236.25 g/mol
LogP1.91
Rot. Bonds1

About 3-(3-fluorophenyl)-6-methyl-1,3-diazepane-2,4-dione

3-(3-fluorophenyl)-6-methyl-1,3-diazepane-2,4-dione (PubChem CID 81070455) has the molecular formula C12H13FN2O2 and a molecular weight of 236.25 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-6-methyl-1,3-diazepane-2,4-dione.

Molecular Properties

Compound Name3-(3-fluorophenyl)-6-methyl-1,3-diazepane-2,4-dione
PubChem CID81070455
Molecular FormulaC12H13FN2O2
Molecular Weight236.25 g/mol
Exact Mass236.10
IUPAC Name3-(3-fluorophenyl)-6-methyl-1,3-diazepane-2,4-dione
SMILESCC1CNC(=O)N(c2cccc(F)c2)C(=O)C1
InChIInChI=1S/C12H13FN2O2/c1-8-5-11(16)15(12(17)14-7-8)10-4-2-3-9(13)6-10/h2-4,6,8H,5,7H2,1H3,(H,14,17)
InChIKeyFLVVYJCVQHJYHN-UHFFFAOYSA-N
XLogP1.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-6-methyl-1,3-diazepane-2,4-dione?
The IUPAC name of 3-(3-fluorophenyl)-6-methyl-1,3-diazepane-2,4-dione (CID 81070455) is 3-(3-fluorophenyl)-6-methyl-1,3-diazepane-2,4-dione.
What is the SMILES notation for 3-(3-fluorophenyl)-6-methyl-1,3-diazepane-2,4-dione?
The canonical SMILES for 3-(3-fluorophenyl)-6-methyl-1,3-diazepane-2,4-dione is CC1CNC(=O)N(c2cccc(F)c2)C(=O)C1.
What is the InChIKey of 3-(3-fluorophenyl)-6-methyl-1,3-diazepane-2,4-dione?
The InChIKey is FLVVYJCVQHJYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2O2/c1-8-5-11(16)15(12(17)14-7-8)10-4-2-3-9(13)6-10/h2-4,6,8H,5,7H2,1H3,(H,14,17).
What are the key properties of 3-(3-fluorophenyl)-6-methyl-1,3-diazepane-2,4-dione?
3-(3-fluorophenyl)-6-methyl-1,3-diazepane-2,4-dione has a molecular weight of 236.25 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-6-methyl-1,3-diazepane-2,4-dione is sourced from PubChem (CID 81070455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).