7-chloro-4-oxido-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-4-ium-2-one

C17H12ClF3N2O2 — CID 23332695

IUPAC7-chloro-4-oxido-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-4-ium-2-one
SMILESO=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F
InChIInChI=1S/C17H12ClF3N2O2/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)23(25)9-15(24)22(14)10-17(19,20)21/h1-8H,9-10H2
InChIKeyPJIXKADJKGDJIR-UHFFFAOYSA-N
MW368.74 g/mol
LogP3.60
Rot. Bonds2

About 7-chloro-4-oxido-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-4-ium-2-one

7-chloro-4-oxido-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-4-ium-2-one (PubChem CID 23332695) has the molecular formula C17H12ClF3N2O2 and a molecular weight of 368.74 g/mol. Its IUPAC name is 7-chloro-4-oxido-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-4-ium-2-one.

Molecular Properties

Compound Name7-chloro-4-oxido-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-4-ium-2-one
PubChem CID23332695
Molecular FormulaC17H12ClF3N2O2
Molecular Weight368.74 g/mol
Exact Mass368.05
IUPAC Name7-chloro-4-oxido-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-4-ium-2-one
SMILESO=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F
InChIInChI=1S/C17H12ClF3N2O2/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)23(25)9-15(24)22(14)10-17(19,20)21/h1-8H,9-10H2
InChIKeyPJIXKADJKGDJIR-UHFFFAOYSA-N
XLogP3.60
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.74
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-chloro-4-oxido-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-4-ium-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

7-chloro-1-ethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-one
CID 13188725
7-chloro-1-(2-(18F)fluoro-2,2-difluoroethyl)-5-(2-fluorophenyl)-3H-1,4-benzodiazepin-2-one
CID 10317038
[7-chloro-2-oxo-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-3-yl] propanoate
CID 154107882
6-chloro-1-oxido-2-phenylindol-1-ium-3-one
CID 11172921
7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
7-chloro-1-(2-cyclopropylethyl)-3-fluoro-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 23332681
8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one
CID 620747
6-bromo-7-phenyl-1-(2,2,2-trifluoroethyl)pyrido[2,3-b][1,4]oxazin-2-one
CID 86683678
7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one
CID 76974323
1-(2,2,2-trifluoroethyl)-3H-imidazo[1,2-a]pyridin-4-ium-2-one chloride
CID 146547618
3-fluoro-7-nitro-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-2-one
CID 23332722
7-chloro-1-phenacyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 50852055

Frequently Asked Questions

What is the IUPAC name of 7-chloro-4-oxido-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-4-ium-2-one?
The IUPAC name of 7-chloro-4-oxido-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-4-ium-2-one (CID 23332695) is 7-chloro-4-oxido-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-4-ium-2-one.
What is the SMILES notation for 7-chloro-4-oxido-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-4-ium-2-one?
The canonical SMILES for 7-chloro-4-oxido-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-4-ium-2-one is O=C1C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc2N1CC(F)(F)F.
What is the InChIKey of 7-chloro-4-oxido-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-4-ium-2-one?
The InChIKey is PJIXKADJKGDJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N2O2/c18-12-6-7-14-13(8-12)16(11-4-2-1-3-5-11)23(25)9-15(24)22(14)10-17(19,20)21/h1-8H,9-10H2.
What are the key properties of 7-chloro-4-oxido-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-4-ium-2-one?
7-chloro-4-oxido-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-4-ium-2-one has a molecular weight of 368.74 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-4-oxido-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-4-ium-2-one is sourced from PubChem (CID 23332695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).