ChemDB: Chemical Search
Download
Chemical ID: 3967140
Chemical ID:
3967140
Name [?]:
3-[2-[4-(4-fluorobenzoyl)-1-piperidyl]ethyl]-1H-quinazoline-2,4-dione
SMILES [?]:
c1ccc2c(c1)c(=O)n(c(=O)[nH]2)CCN3CCC(CC3)C(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C22H22FN3O3/c23-17-7-5-15(6-8-17)20(27)16-9-11-25(12-10-16)13-14-26-21(28)18-3-1-2-4-19(18)24-22(26)29/h1-8,16H,9-14H2,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,2,6,3,24,28,25,27,17,19,16,20,14,13,23,18,26,5,4,21,7,10,29,12,15,9,22,8,11/E:(5,6)(7,8)(9,10)(11,12)/rA:29nCCCCCCCONCONCCNCCCCCCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s9;d10;s4s10;s9;s13;s14;s15;s16;s17;s18;s15s19;s18;d21;s21;s23;d24;s25;d26;d23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22FN3O3 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.5123 |
Area: | 602.814 |
Solvation: | -4.5581 |
Coulombic: | -57.034 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 395.427 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 2.5 |
LogP (Chemaxon): | 2.88 |
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 |
---|