3-amino-7-fluoro-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione

C20H22FN3O2 — CID 19043401

IUPAC3-amino-7-fluoro-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione
SMILESCC(C)CCN1C(=O)C(N)C(=O)N(c2ccccc2)c2cc(F)ccc21
InChIInChI=1S/C20H22FN3O2/c1-13(2)10-11-23-16-9-8-14(21)12-17(16)24(15-6-4-3-5-7-15)20(26)18(22)19(23)25/h3-9,12-13,18H,10-11,22H2,1-2H3
InChIKeyBHRVPVDBFSKDLJ-UHFFFAOYSA-N
MW355.41 g/mol
LogP3.21
Rot. Bonds4

About 3-amino-7-fluoro-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione

3-amino-7-fluoro-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione (PubChem CID 19043401) has the molecular formula C20H22FN3O2 and a molecular weight of 355.41 g/mol. Its IUPAC name is 3-amino-7-fluoro-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione.

Molecular Properties

Compound Name3-amino-7-fluoro-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione
PubChem CID19043401
Molecular FormulaC20H22FN3O2
Molecular Weight355.41 g/mol
Exact Mass355.17
IUPAC Name3-amino-7-fluoro-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione
SMILESCC(C)CCN1C(=O)C(N)C(=O)N(c2ccccc2)c2cc(F)ccc21
InChIInChI=1S/C20H22FN3O2/c1-13(2)10-11-23-16-9-8-14(21)12-17(16)24(15-6-4-3-5-7-15)20(26)18(22)19(23)25/h3-9,12-13,18H,10-11,22H2,1-2H3
InChIKeyBHRVPVDBFSKDLJ-UHFFFAOYSA-N
XLogP3.21
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 3-amino-7-fluoro-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-fluoro-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione?
The IUPAC name of 3-amino-7-fluoro-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione (CID 19043401) is 3-amino-7-fluoro-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione.
What is the SMILES notation for 3-amino-7-fluoro-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione?
The canonical SMILES for 3-amino-7-fluoro-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione is CC(C)CCN1C(=O)C(N)C(=O)N(c2ccccc2)c2cc(F)ccc21.
What is the InChIKey of 3-amino-7-fluoro-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione?
The InChIKey is BHRVPVDBFSKDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2/c1-13(2)10-11-23-16-9-8-14(21)12-17(16)24(15-6-4-3-5-7-15)20(26)18(22)19(23)25/h3-9,12-13,18H,10-11,22H2,1-2H3.
What are the key properties of 3-amino-7-fluoro-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione?
3-amino-7-fluoro-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione has a molecular weight of 355.41 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-fluoro-1-(3-methylbutyl)-5-phenyl-1,5-benzodiazepine-2,4-dione is sourced from PubChem (CID 19043401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).