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(2E)-1-{4,7-dimethyl-2,3,7-triazatricyclo[6.4.0.0²,?]dodeca-1(12),3,5,8,10-pentaen-5-yl}-3-(2-fluorophenyl)prop-2-en-1-one

(2E)-1-{4,7-dimethyl-2,3,7-triazatricyclo[6.4.0.0²,?]dodeca-1(12),3,5,8,10-pentaen-5-yl}-3-(2-fluorophenyl)prop-2-en-1-one

Formula: C20H16FN3O

SMILES: CN1C2=CC=CC=C2N2N=C(C)C(C(=O)C=CC3=CC=CC=C3F)=C12

IUPAC: (2E)-1-{4,7-dimethyl-2,3,7-triazatricyclo[6.4.0.0²,?]dodeca-1(12),3,5,8,10-pentaen-5-yl}-3-(2-fluorophenyl)prop-2-en-1-one

InChI: InChI=1S/C20H16FN3O/c1-13-19(18(25)12-11-14-7-3-4-8-15(14)21)20-23(2)16-9-5-6-10-17(16)24(20)22-13/h3-12H,1-2H3/b12-11+

Composition: C (72.06%), H (4.84%), F (5.70%), N (12.61%), O (4.80%)

Molar Mass: 333.366

Atom Count: 41

Heavy Atom Count: 25

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 333.12774031
Formal Charge 0
FSP3 0.1
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 2
Hydrogen Bond Donor Count 0
InChIKey MUOJURBEQSXPIM-VAWYXSNFSA-N
Lipinski's Rule of Five 1
Molar Refractivity 106.48
Topological Polar Surface Area 39.3
Polarizability 36.59
Ring Count 4
Rotatable Bond Count 3

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C20H16FN3O $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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