9-amino-8-fluoro-3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

C10H10FN3O2 — CID 170859724

IUPAC9-amino-8-fluoro-3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCC1NC(=O)c2ccc(F)c(N)c2NC1=O
InChIInChI=1S/C10H10FN3O2/c1-4-9(15)14-8-5(10(16)13-4)2-3-6(11)7(8)12/h2-4H,12H2,1H3,(H,13,16)(H,14,15)
InChIKeyAFIKTTCFROJJLY-UHFFFAOYSA-N
MW223.21 g/mol
LogP0.48
Rot. Bonds

About 9-amino-8-fluoro-3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione

9-amino-8-fluoro-3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (PubChem CID 170859724) has the molecular formula C10H10FN3O2 and a molecular weight of 223.21 g/mol. Its IUPAC name is 9-amino-8-fluoro-3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.

Molecular Properties

Compound Name9-amino-8-fluoro-3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
PubChem CID170859724
Molecular FormulaC10H10FN3O2
Molecular Weight223.21 g/mol
Exact Mass223.08
IUPAC Name9-amino-8-fluoro-3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
SMILESCC1NC(=O)c2ccc(F)c(N)c2NC1=O
InChIInChI=1S/C10H10FN3O2/c1-4-9(15)14-8-5(10(16)13-4)2-3-6(11)7(8)12/h2-4H,12H2,1H3,(H,13,16)(H,14,15)
InChIKeyAFIKTTCFROJJLY-UHFFFAOYSA-N
XLogP0.48
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-amino-8-fluoro-3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The IUPAC name of 9-amino-8-fluoro-3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione (CID 170859724) is 9-amino-8-fluoro-3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione.
What is the SMILES notation for 9-amino-8-fluoro-3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The canonical SMILES for 9-amino-8-fluoro-3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is CC1NC(=O)c2ccc(F)c(N)c2NC1=O.
What is the InChIKey of 9-amino-8-fluoro-3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
The InChIKey is AFIKTTCFROJJLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3O2/c1-4-9(15)14-8-5(10(16)13-4)2-3-6(11)7(8)12/h2-4H,12H2,1H3,(H,13,16)(H,14,15).
What are the key properties of 9-amino-8-fluoro-3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione?
9-amino-8-fluoro-3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione has a molecular weight of 223.21 g/mol, XLogP of 0.48, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-8-fluoro-3-methyl-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione is sourced from PubChem (CID 170859724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).