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Chemical ID: 3978778
Chemical ID:
3978778
Name [?]:
2-(3-bromo-4,5-dimethoxy-phenyl)-7-(4-ethylphenyl)-4-methyl-6,8-dioxo-3,7-diazabicyclo[3.3.0]octane-4-carboxylic acid
SMILES [?]:
CCc1ccc(cc1)N2C(=O)C3C(NC(C3C2=O)(C)C(=O)O)c4cc(c(c(c4)Br)OC)OC
InChi [?]:
InChI=1/C24H25BrN2O6/c1-5-12-6-8-14(9-7-12)27-21(28)17-18(22(27)29)24(2,23(30)31)26-19(17)13-10-15(25)20(33-4)16(11-13)32-3/h6-11,17-19,26H,5H2,1-4H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,19,33,31,2,4,8,5,7,28,24,3,23,6,27,25,12,16,13,26,10,17,20,15,29,14,9,11,18,21,22,32,30/E:(6,7)(8,9)(30,31)/rA:33cCCCCCCCCNCOCCNCCCOCCOOCCCCCCBrOCOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;s14;s12s15;s9s16;d17;s15;s15;d20;s20;s13;s23;d24;s25;d26;d23s27;s27;s26;s30;s25;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H25BrN2O6 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 4 |
ZAP Information [?]
Total: | 9.26159 |
Area: | 663.684 |
Solvation: | -7.33051 |
Coulombic: | -72.9747 |
Bond Count [?]
All: | 36 |
Single: | 27 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 517.369 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 8 |
XLogP: | 2.55 |
LogP (Chemaxon): | 0.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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