3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one

C17H14FN3O3 — CID 20562348

IUPAC3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCC1N=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc2NC1=O
InChIInChI=1S/C17H14FN3O3/c1-2-14-17(22)20-15-8-7-10(21(23)24)9-12(15)16(19-14)11-5-3-4-6-13(11)18/h3-9,14H,2H2,1H3,(H,20,22)
InChIKeySDILNVFCLXJCGH-UHFFFAOYSA-N
MW327.31 g/mol
LogP3.30
Rot. Bonds3

About 3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one

3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one (PubChem CID 20562348) has the molecular formula C17H14FN3O3 and a molecular weight of 327.31 g/mol. Its IUPAC name is 3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one.

Molecular Properties

Compound Name3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
PubChem CID20562348
Molecular FormulaC17H14FN3O3
Molecular Weight327.31 g/mol
Exact Mass327.10
IUPAC Name3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
SMILESCCC1N=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc2NC1=O
InChIInChI=1S/C17H14FN3O3/c1-2-14-17(22)20-15-8-7-10(21(23)24)9-12(15)16(19-14)11-5-3-4-6-13(11)18/h3-9,14H,2H2,1H3,(H,20,22)
InChIKeySDILNVFCLXJCGH-UHFFFAOYSA-N
XLogP3.30
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one with MolForge

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

Launch Full Analysis

Related Compounds

5-(2-chlorophenyl)-3-fluoro-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23332704
3-hydroxy-7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 616119
(3S)-7-bromo-3-ethyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 7223110
3-fluoro-7-nitro-5-pyridin-3-yl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23332698
3-methyl-7-nitro-3,4-dihydro-1H-1,4-benzodiazepine-2,5-dione
CID 4860868
7-nitro-5-(2-nitrophenyl)-1,3-dihydro-1,4-benzodiazepin-2-one
CID 23276342
5-(2-fluorophenyl)-3-thiophen-3-yl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 15167772
5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
CID 174351071
5-(2-chlorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one
CID 87845370
7-nitro-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
CID 4506
Nitrazepam sodium
CID 176507617
methyl 3-[(3S)-5-(2-fluorophenyl)-2-imino-7-nitro-1-(C-propylsulfanylcarbonimidoyl)-3H-1,4-benzodiazepin-3-yl]propanoate
CID 170207565

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The IUPAC name of 3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one (CID 20562348) is 3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one.
What is the SMILES notation for 3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The canonical SMILES for 3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one is CCC1N=C(c2ccccc2F)c2cc([N+](=O)[O-])ccc2NC1=O.
What is the InChIKey of 3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
The InChIKey is SDILNVFCLXJCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14FN3O3/c1-2-14-17(22)20-15-8-7-10(21(23)24)9-12(15)16(19-14)11-5-3-4-6-13(11)18/h3-9,14H,2H2,1H3,(H,20,22).
What are the key properties of 3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one?
3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one has a molecular weight of 327.31 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(2-fluorophenyl)-7-nitro-1,3-dihydro-1,4-benzodiazepin-2-one is sourced from PubChem (CID 20562348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).