Chemical ID: 4592016

CC(C)N1CC(=Cc2ccccc2F)C3=C(C1)C(C(=C(O3)N)C#N)c4ccccc4F
Chemical ID:
4592016
Name [?]:
3-amino-5-(2-fluorophenyl)-10-[(2-fluorophenyl)methylene]-8-isopropyl-2-oxa-8-azabicyclo[4.4.0]deca-3,11-diene-4-carbonitrile
SMILES [?]:
CC(C)N1CC(=Cc2ccccc2F)C3=C(C1)C(C(=C(O3)N)C#N)c4ccccc4F
InChi [?]:
InChI=1/C25H23F2N3O/c1-15(2)30-13-17(11-16-7-3-5-9-21(16)26)24-20(14-30)23(19(12-28)25(29)31-24)18-8-4-6-10-22(18)27/h3-11,15,23H,13-14,29H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,10,27,11,28,9,26,12,29,7,23,5,17,2,8,6,25,19,16,13,30,18,15,20,14,31,24,22,4,21/E:(1,2)/rA:31cCCCNCCCCCCCCCFCCCCCCONCNCCCCCCF/rB:s1;s2;s2;s4;s5;w6;s7;s8;d9;s10;d11;d8s12;s13;s6;d15;s4s16;s16;s18;d19;s15s20;s20;s19;t23;s18;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H23F2N3O
All Atoms:31
Heavy Atoms:31
Chiral Atoms:2
ZAP Information [?]
Total:10.8462
Area:608.542
Solvation:-4.36738
Coulombic:-42.3999
Bond Count [?]
All:34
Single:24
Double:9
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:419.467
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:4.68
LogP (Chemaxon):4.04

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Descriptor Annotations

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