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Merck-5

CAT: 0862-GW2210-10mgSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0862-GW2210-10mgSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
457081-03-7
Storage Conditions
+4°C
Hazardous Class
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Chemical Information

Pyridone 6

2-tert-butyl-9-fluoro-1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one is an organic heterotetracyclic compound that is 1,6-dihydrobenzo[h]imidazo[4,5-f]isoquinolin-7-one bearing additional tert-butyl and fluoro substituents at positions 2 and 9 respectively. It has a role as an EC 2.7.10.2 (non-specific protein-tyrosine kinase) inhibitor. It is an organofluorine compound and an organic heterotetracyclic compound.

CAS Number457081-03-7
PubChem CID5494425
IUPAC Name4-tert-butyl-15-fluoro-3,5,10-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,14,16-heptaen-11-one
Molecular FormulaC18H16FN3O
Molecular Weight309.3
XLogP4
Topological Polar Surface Area57.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count23
Formal Charge0
Complexity529
SMILES
CC(C)(C)C1=NC2=C(N1)C3=C(C=C(C=C3)F)C4=C2C=CNC4=O
InChI
InChI=1S/C18H16FN3O/c1-18(2,3)17-21-14-10-5-4-9(19)8-12(10)13-11(15(14)22-17)6-7-20-16(13)23/h4-8H,1-3H3,(H,20,23)(H,21,22)
InChIKey
VNDWQCSOSCCWIP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Pyridone 6
CAS: 457081-03-7
CID: 5494425
Formula: C18H16FN3O
MW: 309.3
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight309.3
XLogP34
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass309.12774030
Monoisotopic Mass309.12774030
Topological Polar Surface Area57.8 Ų
Heavy Atom Count23
Formal Charge0
Complexity529
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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