Chemical ID: 4829290

CCCN1CC(=Cc2ccc(cc2)F)C3=C(C1)C(C(=C(O3)N)C#N)c4ccc(cc4)F
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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Descriptor Annotations

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