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Chemical ID: 5998649
Chemical ID:
5998649
Name [?]:
N-(4-fluorophenyl)-2-(8-heptanoyl-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]dec-3-yl)-acetamide
SMILES [?]:
CCCCCCC(=O)N1CCC2(CC1)C(=O)N(CN2c3ccccc3)CC(=O)Nc4ccc(cc4)F
InChi [?]:
InChI=1/C28H35FN4O3/c1-2-3-4-8-11-26(35)31-18-16-28(17-19-31)27(36)32(21-33(28)24-9-6-5-7-10-24)20-25(34)30-23-14-12-22(29)13-15-23/h5-7,9-10,12-15H,2-4,8,11,16-21H2,1H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,2,3,4,23,22,24,5,21,25,6,32,34,31,35,11,13,10,14,26,18,33,30,20,27,7,15,12,36,29,9,17,19,28,8,16/E:(6,7)(9,10)(12,13)(14,15)(16,17)(18,19)/rA:36cCCCCCCCONCCCCCCONCNCCCCCCCCONCCCCCCF/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s12;s9s13;s12;d15;s15;s17;s12s18;s19;s20;d21;s22;d23;d20s24;s17;s26;d27;s27;s29;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H35FN4O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.5651 |
Area: | 749.905 |
Solvation: | -6.18254 |
Coulombic: | -64.465 |
Bond Count [?]
All: | 39 |
Single: | 30 |
Double: | 9 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 494.601 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.84 |
LogP (Chemaxon): | 4.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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