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326619-66-3

326619-66-3 | N-{14-iodo-1,10-diazatricyclo[9.4.0.0,3,8]pentadeca-3,5,7,10,12,14-hexaen-9-ylidene}prop-2-enamide

CAS No: 326619-66-3 Catalog No: AG01DWCE MDL No:

Product Description

Catalog Number:
AG01DWCE
Chemical Name:
N-{14-iodo-1,10-diazatricyclo[9.4.0.0,3,8]pentadeca-3,5,7,10,12,14-hexaen-9-ylidene}prop-2-enamide
CAS Number:
326619-66-3
Molecular Formula:
C16H12IN3O
Molecular Weight:
389.1904
IUPAC Name:
N-(2-iodo-11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)prop-2-enamide
InChI:
InChI=1S/C16H12IN3O/c1-2-15(21)19-16-13-6-4-3-5-11(13)9-20-10-12(17)7-8-14(20)18-16/h2-8,10H,1,9H2
InChI Key:
QOMVNCOVPYPCPT-UHFFFAOYSA-N
SMILES:
C=CC(=O)N=C1N=c2ccc(cn2Cc2c1cccc2)I

Properties

Complexity:
588  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
389.003g/mol
Formal Charge:
0
Heavy Atom Count:
21  
Hydrogen Bond Acceptor Count:
1  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
389.196g/mol
Monoisotopic Mass:
389.003g/mol
Rotatable Bond Count:
1  
Topological Polar Surface Area:
45A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3  

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