ChemDB: Chemical Search
Download
Chemical ID: 4207861
Chemical ID:
4207861
Name [?]:
1-(3-dimethylaminopropyl)-4-(4-fluorobenzoyl)-3-hydroxy-5-(3-pyridyl)-5H-pyrrol-2-one
SMILES [?]:
CN(C)CCCN1C(C(=C(C1=O)O)C(=O)c2ccc(cc2)F)c3cccnc3
InChi [?]:
InChI=1/C21H22FN3O3/c1-24(2)11-4-12-25-18(15-5-3-10-23-13-15)17(20(27)21(25)28)19(26)14-6-8-16(22)9-7-14/h3,5-10,13,18,27H,4,11-12H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,3,25,5,24,17,21,18,20,26,4,6,28,16,23,19,9,8,14,10,11,22,27,2,7,15,13,12/E:(1,2)(6,7)(8,9)/rA:28cCNCCCCNCCCCOOCOCCCCCCFCCCCNC/rB:s1;s2;s2;s4;s5;s6;s7;s8;d9;s7s10;d11;s10;s9;d14;s14;s16;d17;s18;d19;d16s20;s19;s8;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22FN3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.50902 |
Area: | 580.613 |
Solvation: | -6.00631 |
Coulombic: | -54.7606 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 383.416 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.32 |
LogP (Chemaxon): | -1.83 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|