3-benzyl-8-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C16H13FN2O2 — CID 54300452

IUPAC3-benzyl-8-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1NC(Cc2ccccc2)C(=O)Nc2cc(F)ccc21
InChIInChI=1S/C16H13FN2O2/c17-11-6-7-12-13(9-11)18-16(21)14(19-15(12)20)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,18,21)(H,19,20)
InChIKeySDUUJSASXJCSHU-UHFFFAOYSA-N
MW284.29 g/mol
LogP2.12
Rot. Bonds2

About 3-benzyl-8-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

3-benzyl-8-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 54300452) has the molecular formula C16H13FN2O2 and a molecular weight of 284.29 g/mol. Its IUPAC name is 3-benzyl-8-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name3-benzyl-8-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID54300452
Molecular FormulaC16H13FN2O2
Molecular Weight284.29 g/mol
Exact Mass284.10
IUPAC Name3-benzyl-8-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESO=C1NC(Cc2ccccc2)C(=O)Nc2cc(F)ccc21
InChIInChI=1S/C16H13FN2O2/c17-11-6-7-12-13(9-11)18-16(21)14(19-15(12)20)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,18,21)(H,19,20)
InChIKeySDUUJSASXJCSHU-UHFFFAOYSA-N
XLogP2.12
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-8-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 3-benzyl-8-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 54300452) is 3-benzyl-8-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 3-benzyl-8-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 3-benzyl-8-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is O=C1NC(Cc2ccccc2)C(=O)Nc2cc(F)ccc21.
What is the InChIKey of 3-benzyl-8-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is SDUUJSASXJCSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O2/c17-11-6-7-12-13(9-11)18-16(21)14(19-15(12)20)8-10-4-2-1-3-5-10/h1-7,9,14H,8H2,(H,18,21)(H,19,20).
What are the key properties of 3-benzyl-8-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
3-benzyl-8-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 284.29 g/mol, XLogP of 2.12, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-8-fluoro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 54300452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).