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123575-22-4 | Benzo[h]cinnolin-3(2H)-one, 2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-5,6-dihydro-, (2E)-2-butenedioate (9CI)
CAS No: 123575-22-4 Catalog No: AG000KTB MDL No:
Product Description
Catalog Number:
AG000KTB
Chemical Name:
Benzo[h]cinnolin-3(2H)-one, 2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-5,6-dihydro-, (2E)-2-butenedioate (9CI)
CAS Number:
123575-22-4
Molecular Formula:
C27H28FN3O6
Molecular Weight:
509.5261
IUPAC Name:
but-2-enedioic acid;2-[4-[2-(dimethylamino)propoxy]phenyl]-9-fluoro-5,6-dihydrobenzo[h]cinnolin-3-one
InChI:
InChI=1S/C23H24FN3O2.C4H4O4/c1-15(26(2)3)14-29-20-10-8-19(9-11-20)27-22(28)12-17-5-4-16-6-7-18(24)13-21(16)23(17)25-27;5-3(6)1-2-4(7)8/h6-13,15H,4-5,14H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChI Key:
BZPHKELBMUVEBR-UHFFFAOYSA-N
SMILES:
CN(C(COc1ccc(cc1)n1nc2c(cc1=O)CCc1c2cc(F)cc1)C)C.OC(=O)/C=C/C(=O)O
Properties
Complexity:
788
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
509.196g/mol
Formal Charge:
0
Heavy Atom Count:
37
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
509.534g/mol
Monoisotopic Mass:
509.196g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
120A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
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