Chemical ID: 6474238

Cc1ccc(cc1)c2c3c([nH]n2)OC(=C(C3c4ccc(cc4)NC(=O)C)C#N)N
Chemical ID:
6474238
Name [?]:
N-[4-[4-amino-3-cyano-9-(p-tolyl)-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-trien-2-yl]phenyl]acetamide
SMILES [?]:
Cc1ccc(cc1)c2c3c([nH]n2)OC(=C(C3c4ccc(cc4)NC(=O)C)C#N)N
InChi [?]:
InChI=1/C22H19N5O2/c1-12-3-5-15(6-4-12)20-19-18(14-7-9-16(10-8-14)25-13(2)28)17(11-23)21(24)29-22(19)27-26-20/h3-10,18H,24H2,1-2H3,(H,25,28)(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,26,3,7,4,6,18,22,19,21,27,2,24,17,5,20,15,16,9,8,14,10,28,29,23,12,11,25,13/E:(3,4)(5,6)(7,8)(9,10)/rA:29cCCCCCCCCCCNNOCCCCCCCCCNCOCCNN/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d8s11;s10;s13;d14;s9s15;s16;s17;d18;s19;d20;d17s21;s20;s23;d24;s24;s15;t27;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H19N5O2
All Atoms:29
Heavy Atoms:29
Chiral Atoms:1
ZAP Information [?]
Total:9.89389
Area:568.415
Solvation:-4.31648
Coulombic:-57.2567
Bond Count [?]
All:32
Single:21
Double:10
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:385.419
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:4.02
LogP (Chemaxon):3.38

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