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Chemical ID: 6240303
Chemical ID:
6240303
Name [?]:
N-[8-(4-fluorophenyl)-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl]-2,3-dimethoxy-benzamide
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(=O)c3cccc(c3OC)OC)c4ccc(cc4)F
InChi [?]:
InChI=1/C23H20FN3O3/c1-14-11-12-27-19(13-14)25-20(15-7-9-16(24)10-8-15)22(27)26-23(28)17-5-4-6-18(29-2)21(17)30-3/h4-13H,1-3H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,23,21,16,15,17,25,29,26,28,3,4,7,2,24,27,14,18,6,9,19,10,12,30,8,11,5,13,22,20/E:(7,8)(9,10)/rA:30nCCCCNCCNCCNCOCCCCCCOCOCCCCCCCF/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;s20;s18;s22;s9;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H20FN3O3 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.05722 |
Area: | 601.291 |
Solvation: | -6.97506 |
Coulombic: | -50.9279 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 405.422 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.48 |
LogP (Chemaxon): | 4.52 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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