Chemical ID: 6044840

CN1C2=C(C(NC1=O)c3cccc(c3)OC)C(=O)N(C2)Cc4ccccc4
Chemical ID:
6044840
Name [?]:
8-benzyl-5-(3-methoxyphenyl)-2-methyl-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione
SMILES [?]:
CN1C2=C(C(NC1=O)c3cccc(c3)OC)C(=O)N(C2)Cc4ccccc4
InChi [?]:
InChI=1/C21H21N3O3/c1-23-17-13-24(12-14-7-4-3-5-8-14)20(25)18(17)19(22-21(23)26)15-9-6-10-16(11-15)27-2/h3-11,19H,12-13H2,1-2H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,16,25,24,26,11,23,27,10,12,14,21,20,22,9,13,3,4,5,17,7,6,2,19,18,8,15/E:(4,5)(7,8)/rA:27cCNCCCNCOCCCCCCOCCONCCCCCCCC/rB:s1;s2;d3;s4;s5;s2s6;d7;s5;s9;d10;s11;d12;d9s13;s13;s15;s4;d17;s17;s3s19;s19;s21;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H21N3O3
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:9.61028
Area:562.588
Solvation:-4.45442
Coulombic:-55.4915
Bond Count [?]
All:30
Single:21
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:363.41
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:1.75
LogP (Chemaxon):1.07

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