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11-({[4-(benzyloxy)phenyl]methyl}amino)-1,8,10,12-tetraazatricyclo[7.3.0.0³,?]dodeca-3(7),9,11-trien-2-one

11-({[4-(benzyloxy)phenyl]methyl}amino)-1,8,10,12-tetraazatricyclo[7.3.0.0³,?]dodeca-3(7),9,11-trien-2-one

Formula: C22H21N5O2

SMILES: O=C1N2N=C(NCC3=CC=C(OCC4=CC=CC=C4)C=C3)N=C2NC2=C1CCC2

IUPAC: 11-({[4-(benzyloxy)phenyl]methyl}amino)-1,8,10,12-tetraazatricyclo[7.3.0.0³,?]dodeca-3(7),9,11-trien-2-one

InChI: InChI=1S/C22H21N5O2/c28-20-18-7-4-8-19(18)24-22-25-21(26-27(20)22)23-13-15-9-11-17(12-10-15)29-14-16-5-2-1-3-6-16/h1-3,5-6,9-12H,4,7-8,13-14H2,(H2,23,24,25,26)

Composition: C (68.20%), H (5.46%), N (18.08%), O (8.26%)

Molar Mass: 387.443

Atom Count: 50

Heavy Atom Count: 29

Properties
Properties
Common Names N/A
Aromatic Ring Count 4
Asymmetric Atom Count 0
Exact Mass 387.169524936
Formal Charge 0
FSP3 0.23
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 2
InChIKey OZWWGYRRNWYUFI-UHFFFAOYSA-N
Lipinski's Rule of Five 1
Molar Refractivity 114.95
Topological Polar Surface Area 81.07
Polarizability 41.47
Ring Count 5
Rotatable Bond Count 6

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C22H21N5O2 $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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