7-ethynyl-5-(2-fluorophenyl)-2-methyl-4-oxido-3H-1,4-benzodiazepin-4-ium

C18H13FN2O — CID 158003550

IUPAC7-ethynyl-5-(2-fluorophenyl)-2-methyl-4-oxido-3H-1,4-benzodiazepin-4-ium
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=[N+]([O-])CC(C)=N2
InChIInChI=1S/C18H13FN2O/c1-3-13-8-9-17-15(10-13)18(21(22)11-12(2)20-17)14-6-4-5-7-16(14)19/h1,4-10H,11H2,2H3
InChIKeyUYDUPKDWABFPII-UHFFFAOYSA-N
MW292.31 g/mol
LogP3.26
Rot. Bonds1

About 7-ethynyl-5-(2-fluorophenyl)-2-methyl-4-oxido-3H-1,4-benzodiazepin-4-ium

7-ethynyl-5-(2-fluorophenyl)-2-methyl-4-oxido-3H-1,4-benzodiazepin-4-ium (PubChem CID 158003550) has the molecular formula C18H13FN2O and a molecular weight of 292.31 g/mol. Its IUPAC name is 7-ethynyl-5-(2-fluorophenyl)-2-methyl-4-oxido-3H-1,4-benzodiazepin-4-ium.

Molecular Properties

Compound Name7-ethynyl-5-(2-fluorophenyl)-2-methyl-4-oxido-3H-1,4-benzodiazepin-4-ium
PubChem CID158003550
Molecular FormulaC18H13FN2O
Molecular Weight292.31 g/mol
Exact Mass292.10
IUPAC Name7-ethynyl-5-(2-fluorophenyl)-2-methyl-4-oxido-3H-1,4-benzodiazepin-4-ium
SMILESC#Cc1ccc2c(c1)C(c1ccccc1F)=[N+]([O-])CC(C)=N2
InChIInChI=1S/C18H13FN2O/c1-3-13-8-9-17-15(10-13)18(21(22)11-12(2)20-17)14-6-4-5-7-16(14)19/h1,4-10H,11H2,2H3
InChIKeyUYDUPKDWABFPII-UHFFFAOYSA-N
XLogP3.26
TPSA38.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.31
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 7-ethynyl-5-(2-fluorophenyl)-2-methyl-4-oxido-3H-1,4-benzodiazepin-4-ium 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 7-ethynyl-5-(2-fluorophenyl)-2-methyl-4-oxido-3H-1,4-benzodiazepin-4-ium?
The IUPAC name of 7-ethynyl-5-(2-fluorophenyl)-2-methyl-4-oxido-3H-1,4-benzodiazepin-4-ium (CID 158003550) is 7-ethynyl-5-(2-fluorophenyl)-2-methyl-4-oxido-3H-1,4-benzodiazepin-4-ium.
What is the SMILES notation for 7-ethynyl-5-(2-fluorophenyl)-2-methyl-4-oxido-3H-1,4-benzodiazepin-4-ium?
The canonical SMILES for 7-ethynyl-5-(2-fluorophenyl)-2-methyl-4-oxido-3H-1,4-benzodiazepin-4-ium is C#Cc1ccc2c(c1)C(c1ccccc1F)=[N+]([O-])CC(C)=N2.
What is the InChIKey of 7-ethynyl-5-(2-fluorophenyl)-2-methyl-4-oxido-3H-1,4-benzodiazepin-4-ium?
The InChIKey is UYDUPKDWABFPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O/c1-3-13-8-9-17-15(10-13)18(21(22)11-12(2)20-17)14-6-4-5-7-16(14)19/h1,4-10H,11H2,2H3.
What are the key properties of 7-ethynyl-5-(2-fluorophenyl)-2-methyl-4-oxido-3H-1,4-benzodiazepin-4-ium?
7-ethynyl-5-(2-fluorophenyl)-2-methyl-4-oxido-3H-1,4-benzodiazepin-4-ium has a molecular weight of 292.31 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethynyl-5-(2-fluorophenyl)-2-methyl-4-oxido-3H-1,4-benzodiazepin-4-ium is sourced from PubChem (CID 158003550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).