Chemical ID: 6240227

COc1ccc(cc1OC)C(=O)Nc2c(nc3n2cccc3)c4ccc(cc4)F
Chemical ID:
6240227
Name [?]:
N-[8-(4-fluorophenyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl]-3,4-dimethoxy-benzamide
SMILES [?]:
COc1ccc(cc1OC)C(=O)Nc2c(nc3n2cccc3)c4ccc(cc4)F
InChi [?]:
InChI=1/C22H18FN3O3/c1-28-17-11-8-15(13-18(17)29-2)22(27)25-21-20(14-6-9-16(23)10-7-14)24-19-5-3-4-12-26(19)21/h3-13H,1-2H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,10,21,20,22,24,28,5,25,27,4,19,7,23,6,26,3,8,17,15,14,11,29,16,13,18,12,2,9/E:(6,7)(9,10)/rA:29nCOCCCCCCOCCONCCNCNCCCCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;d14;s15;d16;s14s17;s18;d19;s20;s17d21;s15;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H18FN3O3
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:7.6588
Area:589.914
Solvation:-7.08907
Coulombic:-50.9275
Bond Count [?]
All:32
Single:21
Double:11
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:391.395
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:4.13
LogP (Chemaxon):4.06

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue