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Chemical ID: 4721827
Chemical ID:
4721827
Name [?]:
6-(4-methoxybenzoyl)-10-(trifluoromethyl)-2,6-diazabicyclo[5.4.0]undeca-7,9,11-trien-3-one
SMILES [?]:
COc1ccc(cc1)C(=O)N2CCC(=O)Nc3c2ccc(c3)C(F)(F)F
InChi [?]:
InChI=1/C18H15F3N2O3/c1-26-13-5-2-11(3-6-13)17(25)23-9-8-16(24)22-14-10-12(18(19,20)21)4-7-15(14)23/h2-7,10H,8-9H2,1H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,5,7,20,4,8,19,13,12,22,6,21,3,17,18,14,9,23,24,25,26,16,11,15,10,2/E:(2,3)(5,6)(19,20,21)/rA:26nCOCCCCCCCONCCCONCCCCCCCFFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;d9;s9;s11;s12;s13;d14;s14;s16;s11s17;d18;s19;d20;d17s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15F3N2O3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.36263 |
Area: | 503.865 |
Solvation: | -5.234 |
Coulombic: | -61.7267 |
Bond Count [?]
All: | 28 |
Single: | 20 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 364.319 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.85 |
LogP (Chemaxon): | 2.72 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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