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Chemical ID: 6457978
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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