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Chemical ID: 7353531
Chemical ID:
7353531
Name [?]:
8-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)acetyl]-2-oxa-5-azabicyclo[4.4.0]deca-7,9,11-trien-4-one
SMILES [?]:
COc1cc2c(cc1OC)CN(CC2)CC(=O)c3ccc4c(c3)NC(=O)CO4
InChi [?]:
InChI=1/C21H22N2O5/c1-26-19-8-13-5-6-23(10-15(13)9-20(19)27-2)11-17(24)14-3-4-18-16(7-14)22-21(25)12-28-18/h3-4,7-9H,5-6,10-12H2,1-2H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,10,19,20,14,13,23,4,7,11,15,27,5,18,6,22,16,21,3,8,25,24,12,17,26,2,9,28/rA:28cCOCCCCCCOCCNCCCCOCCCCCCNCOCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s5s13;s12;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;s24;d25;s25;s21s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O5 |
All Atoms: | 50 |
Heavy Atoms: | 28 |
Chiral Atoms: | None |
ZAP Information [?]
Total: | 6.485 |
Area: | 590.05 |
Solvation: | -8.26625 |
Coulombic: | -54.2659 |
Bond Count [?]
All: | 31 |
Single: | 23 |
Double: | 8 |
Rotors: | 5 |
Chiral: | None |
Rigid Segments: | None |
Chemical Properties
Molecular Weight: | None |
H-Bond Donors: | None |
H-Bond Acceptors: | None |
XLogP: | 1.14 |
LogP (Chemaxon): | None |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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