Chemical ID: 6457978

c1ccc(cc1)COC(=O)N2CC(=Cc3ccc(cc3)F)C4=C(C2)C(C(=C(O4)N)C#N)c5ccc(cc5)F
Chemical ID:
6457978
Name [?]:
benzyl 3-amino-4-cyano-5-(4-fluorophenyl)-10-[(4-fluorophenyl)methylene]-2-oxa-8-azabicyclo[4.4.0]deca-3,11-diene-8-carboxylate
SMILES [?]:
c1ccc(cc1)COC(=O)N2CC(=Cc3ccc(cc3)F)C4=C(C2)C(C(=C(O4)N)C#N)c5ccc(cc5)F
InChi [?]:
InChI=1/C30H23F2N3O3/c31-23-10-6-19(7-11-23)14-22-16-35(30(36)37-18-20-4-2-1-3-5-20)17-26-27(21-8-12-24(32)13-9-21)25(15-33)29(34)38-28(22)26/h1-14,27H,16-18,34H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,16,20,33,37,17,19,34,36,14,30,12,24,7,15,4,32,13,18,35,26,23,25,22,27,9,21,38,31,29,11,10,8,28/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:38cCCCCCCCOCONCCCCCCCCCFCCCCCCONCNCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;w13;s14;s15;d16;s17;d18;d15s19;s18;s13;d22;s11s23;s23;s25;d26;s22s27;s27;s26;t30;s25;s32;d33;s34;d35;d32s36;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C30H23F2N3O3
All Atoms:38
Heavy Atoms:38
Chiral Atoms:1
ZAP Information [?]
Total:12.2514
Area:710.553
Solvation:-5.51238
Coulombic:-67.4226
Bond Count [?]
All:42
Single:28
Double:13
Rotors:6
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:511.519
H-Bond Donors:2
H-Bond Acceptors:6
XLogP:5.46
LogP (Chemaxon):4.99

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