7-(2,6-difluorophenyl)-9-nitro-2-prop-2-enyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one

C20H13F2N5O3 — CID 21441668

IUPAC7-(2,6-difluorophenyl)-9-nitro-2-prop-2-enyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
SMILESC=CCc1nnc2n(c1=O)-c1ccc([N+](=O)[O-])cc1C(c1c(F)cccc1F)=NC2
InChIInChI=1S/C20H13F2N5O3/c1-2-4-15-20(28)26-16-8-7-11(27(29)30)9-12(16)19(23-10-17(26)25-24-15)18-13(21)5-3-6-14(18)22/h2-3,5-9H,1,4,10H2
InChIKeyQWYCFSAUWJDXBT-UHFFFAOYSA-N
MW409.35 g/mol
LogP2.89
Rot. Bonds4

About 7-(2,6-difluorophenyl)-9-nitro-2-prop-2-enyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one

7-(2,6-difluorophenyl)-9-nitro-2-prop-2-enyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one (PubChem CID 21441668) has the molecular formula C20H13F2N5O3 and a molecular weight of 409.35 g/mol. Its IUPAC name is 7-(2,6-difluorophenyl)-9-nitro-2-prop-2-enyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one.

Molecular Properties

Compound Name7-(2,6-difluorophenyl)-9-nitro-2-prop-2-enyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
PubChem CID21441668
Molecular FormulaC20H13F2N5O3
Molecular Weight409.35 g/mol
Exact Mass409.10
IUPAC Name7-(2,6-difluorophenyl)-9-nitro-2-prop-2-enyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
SMILESC=CCc1nnc2n(c1=O)-c1ccc([N+](=O)[O-])cc1C(c1c(F)cccc1F)=NC2
InChIInChI=1S/C20H13F2N5O3/c1-2-4-15-20(28)26-16-8-7-11(27(29)30)9-12(16)19(23-10-17(26)25-24-15)18-13(21)5-3-6-14(18)22/h2-3,5-9H,1,4,10H2
InChIKeyQWYCFSAUWJDXBT-UHFFFAOYSA-N
XLogP2.89
TPSA103.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.35
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-(2,6-difluorophenyl)-9-nitro-2-prop-2-enyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-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

7-(2,6-difluorophenyl)-2-[3-(dipropylamino)propyl]-9-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
CID 21441609
[6-(2-fluorophenyl)-8-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methanol
CID 21450833
N-[[8-chloro-6-(2,6-difluorophenyl)-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl]methyl]-N-methylprop-2-en-1-amine
CID 21437319
7-(2-chlorophenyl)-2-(hydroxymethyl)-10-nitro-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one
CID 21441598
(4-nitrophenyl) 3-(9-chloro-1-oxo-7-phenyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-2-yl)propanoate
CID 21441597
1-(chloromethyl)-6-(2-fluorophenyl)-7-nitro-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 21437312
8-chloro-1-methyl-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine;5-(2-fluorophenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one;1-phenylpropan-2-amine
CID 90329252
(8-nitro-6-phenyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-1-yl)methyl acetate
CID 19865828
5-(2-fluoro-3-hydroxyphenyl)-1-methyl-7-nitro-3H-1,4-benzodiazepin-2-one
CID 10471752
N-methyl-1-(8-nitro-6-phenyl-4H-imidazo[1,2-a][1,4]benzodiazepin-1-yl)methanamine
CID 21497506
5-(2-fluorophenyl)-1-methyl-7-nitro-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
CID 174351071
7-chloro-6-(2,6-difluorophenyl)-8-ethenyl-1-methyl-4H-[1,2,4]triazolo[4,3-a][1,4]benzodiazepine
CID 162346263

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-difluorophenyl)-9-nitro-2-prop-2-enyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one?
The IUPAC name of 7-(2,6-difluorophenyl)-9-nitro-2-prop-2-enyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one (CID 21441668) is 7-(2,6-difluorophenyl)-9-nitro-2-prop-2-enyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one.
What is the SMILES notation for 7-(2,6-difluorophenyl)-9-nitro-2-prop-2-enyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one?
The canonical SMILES for 7-(2,6-difluorophenyl)-9-nitro-2-prop-2-enyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one is C=CCc1nnc2n(c1=O)-c1ccc([N+](=O)[O-])cc1C(c1c(F)cccc1F)=NC2.
What is the InChIKey of 7-(2,6-difluorophenyl)-9-nitro-2-prop-2-enyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one?
The InChIKey is QWYCFSAUWJDXBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2N5O3/c1-2-4-15-20(28)26-16-8-7-11(27(29)30)9-12(16)19(23-10-17(26)25-24-15)18-13(21)5-3-6-14(18)22/h2-3,5-9H,1,4,10H2.
What are the key properties of 7-(2,6-difluorophenyl)-9-nitro-2-prop-2-enyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one?
7-(2,6-difluorophenyl)-9-nitro-2-prop-2-enyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one has a molecular weight of 409.35 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,6-difluorophenyl)-9-nitro-2-prop-2-enyl-5H-[1,2,4]triazino[4,3-a][1,4]benzodiazepin-1-one is sourced from PubChem (CID 21441668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).