Irazepine

Irazepine
Identifiers
	IUPAC name 7-chloro-5-(2-fluorophenyl)-1-(2-isothiocyanatoethyl)-3H-1,4-benzodiazepin-2-one;
CAS Number	71735-92-7 ;
PubChem CID	194406;
ChemSpider	168688 ;
UNII	8ESB4CKN8K;
CompTox Dashboard (EPA)	DTXSID70992367 ;
Chemical and physical data
Formula	C18H13ClFN3OS
Molar mass	373.83 g·mol−1
3D model (JSmol)	Interactive image;
	SMILES C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CCN=C=S;
	InChI InChI=1S/C18H13ClFN3OS/c19-12-5-6-16-14(9-12)18(13-3-1-2-4-15(13)20)22-10-17(24)23(16)8-7-21-11-25/h1-6,9H,7-8,10H2; Key:LTKSVYFAUMFQML-UHFFFAOYSA-N;
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Irazepine (Ro 7-1986/1) is a benzodiazepine derivative containing isothiocyanate functional group.^[1] It is a non-competitive benzodiazepine binding site antagonist.^[2] Irazepine and other alkylating benzodiazepines, such as kenazepine, bind to brain benzodiazepine receptors in a non-competitive (covalent) fashion in vitro, and may exert a long-lasting anticonvulsant effect.^[3]

CAS Number

71735-92-7^Y

PubChem CID

194406

ChemSpider

168688^Y

UNII

8ESB4CKN8K

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Irazepine

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Identifiers

IUPAC name 7-chloro-5-(2-fluorophenyl)-1-(2-isothiocyanatoethyl)-3H-1,4-benzodiazepin-2-one
CAS Number	71735-92-7^Y
PubChem CID	194406
ChemSpider	168688^Y
UNII	8ESB4CKN8K
CompTox Dashboard (EPA)	DTXSID70992367
Chemical and physical data
Formula	C₁₈H₁₃ClFN₃OS
Molar mass	373.83 g·mol⁻¹
3D model (JSmol)	Interactive image
SMILES C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3F)CCN=C=S
InChI InChI=1S/C18H13ClFN3OS/c19-12-5-6-16-14(9-12)18(13-3-1-2-4-15(13)20)22-10-17(24)23(16)8-7-21-11-25/h1-6,9H,7-8,10H2 Key:LTKSVYFAUMFQML-UHFFFAOYSA-N
^NY (what is this?)