Chemical ID: 6187646

c1ccc(c(c1)CN2CCc3c(cccc3OCC(=O)N4CCOCC4)C2=O)F
Chemical ID:
6187646
Name [?]:
2-[(2-fluorophenyl)methyl]-5-(morpholinocarbonylmethoxy)-3,4-dihydroisoquinolin-1-one
SMILES [?]:
c1ccc(c(c1)CN2CCc3c(cccc3OCC(=O)N4CCOCC4)C2=O)F
InChi [?]:
InChI=1/C22H23FN2O4/c23-19-6-2-1-4-16(19)14-25-9-8-17-18(22(25)27)5-3-7-20(17)29-15-21(26)24-10-12-28-13-11-24/h1-7H,8-15H2
InChi Info:
AuxInfo=1/0/N:1,2,14,6,13,3,15,10,9,22,26,23,25,7,18,5,11,12,4,16,19,27,29,21,8,20,28,24,17/E:(10,11)(12,13)/rA:29nCCCCCCCNCCCCCCCCOCCONCCOCCCOF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s16;s17;s18;d19;s19;s21;s22;s23;s24;s21s25;s8s12;d27;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H23FN2O4
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:8.1967
Area:594.102
Solvation:-6.65585
Coulombic:-53.4339
Bond Count [?]
All:32
Single:24
Double:8
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:398.427
H-Bond Donors:0
H-Bond Acceptors:6
XLogP:2.11
LogP (Chemaxon):1.66

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