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Chemical ID: 4592016
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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