7-chloro-1-ethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-one

C17H15ClN2O2 — CID 13188725

IUPAC7-chloro-1-ethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-one
SMILESCCN1C(=O)C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C17H15ClN2O2/c1-2-19-15-9-8-13(18)10-14(15)17(20(22)11-16(19)21)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyUKBYRVDXHOJMLF-UHFFFAOYSA-N
MW314.77 g/mol
LogP3.05
Rot. Bonds2

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

7-chloro-1-ethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-one (PubChem CID 13188725) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 7-chloro-1-ethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-one.

Molecular Properties

Compound Name7-chloro-1-ethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-one
PubChem CID13188725
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name7-chloro-1-ethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-one
SMILESCCN1C(=O)C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc21
InChIInChI=1S/C17H15ClN2O2/c1-2-19-15-9-8-13(18)10-14(15)17(20(22)11-16(19)21)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyUKBYRVDXHOJMLF-UHFFFAOYSA-N
XLogP3.05
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-chloro-1-ethyl-4-oxido-5-phenyl-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-4-oxido-5-phenyl-1-(2,2,2-trifluoroethyl)-3H-1,4-benzodiazepin-4-ium-2-one
CID 23332695
7-chloro-1-ethyl-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 623112
8-chloro-6-phenyl-1-propyl-3,4-dihydro-1,5-benzodiazocin-2-one
CID 620747
7-chloro-1-(2-ethoxyethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 23018
7-chloro-5-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-1-prop-2-ynyl-3H-1,4-benzodiazepin-2-one
CID 76974323
6-chloro-1-oxido-2-phenylindol-1-ium-3-one
CID 11172921
2-(7-chloro-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl)ethyl-trimethylazanium chloride
CID 175667528
4-chloro-1-ethyl-2-phenylbenzene
CID 90346891
1-ethyl-8-methyl-6-phenyl-3,4-dihydro-1,5-benzodiazocin-2-one
CID 619356
(4E)-8-chloro-4-(dimethylaminomethylidene)-1-(2-fluorophenyl)-2-oxido-3H-2-benzazepin-2-ium-5-one
CID 13094327
7-chloro-1-(cyclobutylmethyl)-5-phenyl-3H-1,4-benzodiazepin-2-one
CID 154138660
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-1-ethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-one?
The IUPAC name of 7-chloro-1-ethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-one (CID 13188725) is 7-chloro-1-ethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-one.
What is the SMILES notation for 7-chloro-1-ethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-one?
The canonical SMILES for 7-chloro-1-ethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-one is CCN1C(=O)C[N+]([O-])=C(c2ccccc2)c2cc(Cl)ccc21.
What is the InChIKey of 7-chloro-1-ethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-one?
The InChIKey is UKBYRVDXHOJMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c1-2-19-15-9-8-13(18)10-14(15)17(20(22)11-16(19)21)12-6-4-3-5-7-12/h3-10H,2,11H2,1H3.
What are the key properties of 7-chloro-1-ethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-one?
7-chloro-1-ethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-one has a molecular weight of 314.77 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-ethyl-4-oxido-5-phenyl-3H-1,4-benzodiazepin-4-ium-2-one is sourced from PubChem (CID 13188725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).