Chemical ID: 4602333

CN1C2=C(C(NC1=O)c3ccccc3)C(=O)N(C2)c4ccc(cc4)OC
Chemical ID:
4602333
Name [?]:
8-(4-methoxyphenyl)-2-methyl-5-phenyl-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
CN1C2=C(C(NC1=O)c3ccccc3)C(=O)N(C2)c4ccc(cc4)OC
InChi [?]:
InChI=1/C20H19N3O3/c1-22-16-12-23(14-8-10-15(26-2)11-9-14)19(24)17(16)18(21-20(22)25)13-6-4-3-5-7-13/h3-11,18H,12H2,1-2H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,26,12,11,13,10,14,20,24,21,23,18,9,19,22,3,4,5,15,7,6,2,17,16,8,25/E:(4,5)(6,7)(8,9)(10,11)/rA:26cCNCCCNCOCCCCCCCONCCCCCCCOC/rB:s1;s2;d3;s4;s5;s2s6;d7;s5;s9;d10;s11;d12;d9s13;s4;d15;s15;s3s17;s17;s19;d20;s21;d22;d19s23;s22;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H19N3O3
All Atoms:26
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:9.3814
Area:539.074
Solvation:-4.09546
Coulombic:-54.7435
Bond Count [?]
All:29
Single:20
Double:9
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:349.383
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:1.61
LogP (Chemaxon):0.97

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue