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Chemical ID: 6800971
Chemical ID:
6800971
Name [?]:
N-(4-fluoro-2-methyl-phenyl)-3-methyl-8-(p-tolylmethyl)-4-oxa-8-azabicyclo[3.3.0]octa-2,6,9-triene-7-carboxamide
SMILES [?]:
Cc1ccc(cc1)Cn2c3cc(oc3cc2C(=O)Nc4ccc(cc4C)F)C
InChi [?]:
InChI=1/C23H21FN2O2/c1-14-4-6-17(7-5-14)13-26-20-11-16(3)28-22(20)12-21(26)23(27)25-19-9-8-18(24)10-15(19)2/h4-12H,13H2,1-3H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,26,28,3,7,4,6,22,21,24,11,15,8,2,25,12,5,23,20,10,16,14,17,27,19,9,18,13/E:(4,5)(6,7)/rA:28nCCCCCCCCNCCCOCCCCONCCCCCCCFC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s12;d10s13;s14;s9d15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s25;s23;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21FN2O2 |
All Atoms: | 49 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.4362 |
Area: | 560.454 |
Solvation: | -3.57516 |
Coulombic: | -40.3219 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 376.424 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.26 |
LogP (Chemaxon): | 5.31 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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