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Chemical ID: 6187646
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
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Experimental Annotations
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Descriptor Annotations
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