Chemical ID: 5245938

c1ccc(cc1)N2C(=O)C3=C(C(=NC3N2)CC(=O)c4ccc(cc4)F)CC(=O)c5ccc(cc5)F
Chemical ID:
5245938
Name [?]:
2,3-bis[2-(4-fluorophenyl)-2-oxo-ethyl]-7-phenyl-4,6,7-triazabicyclo[3.3.0]octa-1,3-dien-8-one
SMILES [?]:
c1ccc(cc1)N2C(=O)C3=C(C(=NC3N2)CC(=O)c4ccc(cc4)F)CC(=O)c5ccc(cc5)F
InChi [?]:
InChI=1/C27H19F2N3O3/c28-18-10-6-16(7-11-18)23(33)14-21-22(15-24(34)17-8-12-19(29)13-9-17)30-26-25(21)27(35)32(31-26)20-4-2-1-3-5-20/h1-13,26,31H,14-15H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,30,34,20,24,31,33,21,23,26,16,29,19,32,22,4,11,12,27,17,10,14,8,35,25,13,15,7,28,18,9/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)/rA:35cCCCCCCNCOCCCNCNCCOCCCCCCFCCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;d10;s11;d12;s10s13;s7s14;s12;s16;d17;s17;s19;d20;s21;d22;d19s23;s22;s11;s26;d27;s27;s29;d30;s31;d32;d29s33;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C27H19F2N3O3
All Atoms:35
Heavy Atoms:35
Chiral Atoms:1
ZAP Information [?]
Total:9.41631
Area:693.754
Solvation:-7.92753
Coulombic:-47.327
Bond Count [?]
All:39
Single:25
Double:14
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:471.455
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.79
LogP (Chemaxon):4.47

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