Chemical ID: 7403779

COc1cccc(c1OC)C2=NOC3C2C(=O)N(C3=O)c4ccc(c(c4)Cl)F
Chemical ID:
7403779
Name [?]:
3-(3-chloro-4-fluoro-phenyl)-6-(2,3-dimethoxyphenyl)-8-oxa-3,7-diazabicyclo[3.3.0]oct-6-ene-2,4-dione
SMILES [?]:
COc1cccc(c1OC)C2=NOC3C2C(=O)N(C3=O)c4ccc(c(c4)Cl)F
InChi [?]:
InChI=1/C19H14ClFN2O5/c1-26-13-5-3-4-10(16(13)27-2)15-14-17(28-22-15)19(25)23(18(14)24)9-6-7-12(21)11(20)8-9/h3-8,14,17H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,5,6,4,22,23,26,21,7,25,24,3,15,11,8,14,16,19,27,28,12,18,17,20,2,9,13/rA:28cCOCCCCCCOCCNOCCCONCOCCCCCCClF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;d11;s12;s13;s11s14;s15;d16;s16;s14s18;d19;s18;s21;d22;s23;d24;d21s25;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H14ClFN2O5
All Atoms:42
Heavy Atoms:28
Chiral Atoms:2
ZAP Information [?]
Total:5.68199
Area:569.14
Solvation:-8.5465
Coulombic:-44.594
Bond Count [?]
All:31
Single:22
Double:9
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:404.776
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:2.76
LogP (Chemaxon):2.85

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