1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(3Z)-4-amino-5-fluoro-3-[5-(4-methylpiperazin-1-yl)-1,3-dihydrobenzimidazol-2-ylidene]quinolin-2-one

2.1.2 InChI

InChI=1S/C21H21FN6O/c1-27-7-9-28(10-8-27)12-5-6-14-16(11-12)25-20(24-14)18-19(23)17-13(22)3-2-4-15(17)26-21(18)29/h2-6,11,24-25H,7-10,23H2,1H3/b20-18-

2.1.3 InChI Key

KCOYQXZDFIIGCY-ZZEZOPTASA-N

2.1.4 Canonical SMILES

CN1CCN(CC1)C2=CC3=C(C=C2)NC(=C4C(=C5C(=NC4=O)C=CC=C5F)N)N3

2.1.5 Isomeric SMILES

CN1CCN(CC1)C2=CC3=C(C=C2)N/C(=C/4\C(=C5C(=NC4=O)C=CC=C5F)N)/N3

2.2 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₁FN₆O
Molecular Weight	392.4 g/mol
XLogP3	1.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	1
Exact Mass	392.17608748 g/mol
Monoisotopic Mass	392.17608748 g/mol
Topological Polar Surface Area	86 A^2
Heavy Atom Count	29
Formal Charge	0
Complexity	893
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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