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3-Methylnordiazepam

CAT: 0804-HY-170717-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-170717-01Size:1 mg
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Description
3-Methylnordiazepam (RO-5-2751) is a benzodiazepine and shows anticonvulsant activity in mice[1].
CAS Number
4699-82-5
Product Name Alternative
RO-5-2751
UNSPSC
12352005
Target
Drug Derivative
Related Pathways
Others
Field of Research
Neurological Disease
Smiles
ClC1=CC=C(C2=C1)NC(C(C)N=C2C3=CC=CC=C3)=O
Molecular Formula
C16H13ClN2O
Molecular Weight
284.74
References & Citations
[1]Klopman G, et al. Use of artificial intelligence in structure-activity correlations of anticonvulsant drugs. Mol Pharmacol. 1985 Jan;27 (1) :86-93.
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

7-chloro-3-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
CAS Number4699-82-5
PubChem CID38237
IUPAC Name7-chloro-3-methyl-5-phenyl-1,3-dihydro-1,4-benzodiazepin-2-one
Molecular FormulaC16H13ClN2O
Molecular Weight284.74
XLogP3.3
Topological Polar Surface Area41.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Heavy Atom Count20
Formal Charge0
Complexity403
SMILES
CC1C(=O)NC2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3
InChI
InChI=1S/C16H13ClN2O/c1-10-16(20)19-14-8-7-12(17)9-13(14)15(18-10)11-5-3-2-4-6-11/h2-10H,1H3,(H,19,20)
InChIKey
SATGIBNNISQKBG-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 7-chloro-3-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one
CAS: 4699-82-5
CID: 38237
Formula: C16H13ClN2O
MW: 284.74
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight284.74
XLogP33.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
Exact Mass284.0716407
Monoisotopic Mass284.0716407
Topological Polar Surface Area41.5 Ų
Heavy Atom Count20
Formal Charge0
Complexity403
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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