Chemical ID: 4169814

Cc1c2c(n(n1)c3ccccc3)OC(=C(C2c4ccc(c(c4)OC)O)C#N)N
Chemical ID:
4169814
Name [?]:
4-amino-2-(4-hydroxy-3-methoxy-phenyl)-9-methyl-7-phenyl-5-oxa-7,8-diazabicyclo[4.3.0]nona-3,8,10-triene-3-carbonitrile
SMILES [?]:
Cc1c2c(n(n1)c3ccccc3)OC(=C(C2c4ccc(c(c4)OC)O)C#N)N
InChi [?]:
InChI=1/C21H18N4O3/c1-12-18-19(13-8-9-16(26)17(10-13)27-2)15(11-22)20(23)28-21(18)25(24-12)14-6-4-3-5-7-14/h3-10,19,26H,23H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,24,10,9,11,8,12,18,19,22,26,2,17,7,15,20,21,3,16,14,4,27,28,6,5,25,23,13/E:(4,5)(6,7)/rA:28cCCCCNNCCCCCCOCCCCCCCCCOCOCNN/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s4;s13;d14;s3s15;s16;s17;d18;s19;d20;d17s21;s21;s23;s20;s15;t26;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H18N4O3
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:8.54214
Area:565.271
Solvation:-5.58963
Coulombic:-56.0503
Bond Count [?]
All:31
Single:21
Double:9
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:374.393
H-Bond Donors:3
H-Bond Acceptors:5
XLogP:3.5
LogP (Chemaxon):2.77

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