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Chemical ID: 4792516
Chemical ID:
4792516
Name [?]:
(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-fluorophenyl)-methanone
SMILES [?]:
COc1cc2c(cc1OC)C(N(CC2)C(=O)c3ccccc3F)c4ccccc4
InChi [?]:
InChI=1/C24H22FNO3/c1-28-21-14-17-12-13-26(24(27)18-10-6-7-11-20(18)25)23(16-8-4-3-5-9-16)19(17)15-22(21)29-2/h3-11,14-15,23H,12-13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,27,26,28,19,20,25,29,18,21,14,13,4,7,24,5,17,6,22,3,8,11,15,23,12,16,2,9/E:(4,5)(8,9)/rA:29cCOCCCCCCOCCNCCCOCCCCCCFCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;s11;s12;s5s13;s12;d15;s15;s17;d18;s19;d20;d17s21;s22;s11;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H22FNO3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.93505 |
Area: | 558.505 |
Solvation: | -7.02757 |
Coulombic: | -36.4262 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 391.435 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.42 |
LogP (Chemaxon): | 4.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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