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Chemical ID: 4829290
Chemical ID:
4829290
Name [?]:
3-amino-5-(4-fluorophenyl)-10-[(4-fluorophenyl)methylene]-8-propyl-2-oxa-8-azabicyclo[4.4.0]deca-3,11-diene-4-carbonitrile
SMILES [?]:
CCCN1CC(=Cc2ccc(cc2)F)C3=C(C1)C(C(=C(O3)N)C#N)c4ccc(cc4)F
InChi [?]:
InChI=1/C25H23F2N3O/c1-2-11-30-14-18(12-16-3-7-19(26)8-4-16)24-22(15-30)23(21(13-28)25(29)31-24)17-5-9-20(27)10-6-17/h3-10,12,23H,2,11,14-15,29H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,9,13,26,30,10,12,27,29,3,7,23,5,17,8,25,6,11,28,19,16,18,15,20,14,31,24,22,4,21/E:(3,4)(5,6)(7,8)(9,10)/rA:31cCCCNCCCCCCCCCFCCCCCCONCNCCCCCCF/rB:s1;s2;s3;s4;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s6;d15;s4s16;s16;s18;d19;s15s20;s20;s19;t23;s18;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H23F2N3O |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.9669 |
Area: | 622.738 |
Solvation: | -4.60158 |
Coulombic: | -42.1301 |
Bond Count [?]
All: | 34 |
Single: | 24 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 419.467 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.58 |
LogP (Chemaxon): | 4.1 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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