Chemical ID: 4315904

COC(=O)c1cc(cc(c1)N2C(=O)c3ccc(cc3C2=O)c4nc5ccccc5c(=O)o4)C(=O)OC
Chemical ID:
4315904
Name [?]:
dimethyl 5-[1,3-dioxo-5-(7-oxo-8-oxa-10-azabicyclo[4.4.0]deca-2,4,9,11-tetraen-9-yl)-isoindolin-2-yl]benzene-1,3-dicarboxylate
SMILES [?]:
COC(=O)c1cc(cc(c1)N2C(=O)c3ccc(cc3C2=O)c4nc5ccccc5c(=O)o4)C(=O)OC
InChi [?]:
InChI=1/C26H16N2O8/c1-34-24(31)14-9-15(25(32)35-2)11-16(10-14)28-22(29)17-8-7-13(12-19(17)23(28)30)21-27-20-6-4-3-5-18(20)26(33)36-21/h3-12H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,36,27,26,28,25,16,15,6,10,8,18,17,5,7,9,14,29,19,24,22,12,20,3,33,30,23,11,13,21,4,34,31,2,35,32/E:(1,2)(10,11)(14,15)(24,25)(31,32)(34,35)/rA:36nCOCOCCCCCCNCOCCCCCCCOCNCCCCCCCOOCOOC/rB:s1;s2;d3;s3;s5;d6;s7;d8;d5s9;s9;s11;d12;s12;s14;d15;s16;d17;d14s18;s11s19;d20;s17;d22;s23;s24;d25;s26;d27;d24s28;s29;d30;s22s30;s7;d33;s33;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H16N2O8
All Atoms:36
Heavy Atoms:36
Chiral Atoms:0
ZAP Information [?]
Total:12.6849
Area:708.934
Solvation:-5.03842
Coulombic:-90.6649
Bond Count [?]
All:40
Single:25
Double:15
Rotors:6
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:484.414
H-Bond Donors:0
H-Bond Acceptors:8
XLogP:3.73
LogP (Chemaxon):2.47

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