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131514-88-0 | 2-Butenoic acid,4-(1,2,4,5-tetrahydro-5-methyl-2-oxoimidazo[4,5,1-jk][1,4]benzodiazepin-6(7H)-yl)-,methyl ester, (2E)-
CAS No: 131514-88-0 Catalog No: AG00736E MDL No:
Product Description
Catalog Number:
AG00736E
Chemical Name:
2-Butenoic acid,4-(1,2,4,5-tetrahydro-5-methyl-2-oxoimidazo[4,5,1-jk][1,4]benzodiazepin-6(7H)-yl)-,methyl ester, (2E)-
CAS Number:
131514-88-0
Molecular Formula:
C16H19N3O3
Molecular Weight:
301.3404
IUPAC Name:
methyl 4-(11-methyl-2-oxo-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-10-yl)but-2-enoate
InChI:
InChI=1S/C16H19N3O3/c1-11-9-19-15-12(5-3-6-13(15)17-16(19)21)10-18(11)8-4-7-14(20)22-2/h3-7,11H,8-10H2,1-2H3,(H,17,21)
InChI Key:
SVPZKNVAYVFVIE-UHFFFAOYSA-N
SMILES:
COC(=O)/C=C/CN1Cc2cccc3c2n(CC1C)c(=O)[nH]3
Properties
Complexity:
479
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
301.143g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
301.346g/mol
Monoisotopic Mass:
301.143g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
61.9A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
0.9
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