Chemical ID: 4168238

COc1cc2c(cc1OC)C(NC(=O)C2)c3ccccc3
Chemical ID:
4168238
Name [?]:
6,7-dimethoxy-1-phenyl-2,4-dihydro-1H-isoquinolin-3-one
SMILES [?]:
COc1cc2c(cc1OC)C(NC(=O)C2)c3ccccc3
InChi [?]:
InChI=1/C17H17NO3/c1-20-14-8-12-9-16(19)18-17(11-6-4-3-5-7-11)13(12)10-15(14)21-2/h3-8,10,17H,9H2,1-2H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,10,19,18,20,17,21,4,15,7,16,5,6,3,8,13,11,12,14,2,9/E:(4,5)(6,7)/rA:21cCOCCCCCCOCCNCOCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;d13;s5s13;s11;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H17NO3
All Atoms:21
Heavy Atoms:21
Chiral Atoms:1
ZAP Information [?]
Total:5.87806
Area:454.692
Solvation:-5.48923
Coulombic:-35.7473
Bond Count [?]
All:23
Single:16
Double:7
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:283.322
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:2.06
LogP (Chemaxon):2.13

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