ChemDB: Chemical Search
Download
Chemical ID: 4867414
Chemical ID:
4867414
Name [?]:
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2-fluorobenzoyl)-3-piperidyl]-methanone
SMILES [?]:
c1ccc2c(c1)CCN(C2)C(=O)C3CCCN(C3)C(=O)c4ccccc4F
InChi [?]:
InChI=1/C22H23FN2O2/c23-20-10-4-3-9-19(20)22(27)24-12-5-8-18(15-24)21(26)25-13-11-16-6-1-2-7-17(16)14-25/h1-4,6-7,9-10,18H,5,8,11-15H2
InChi Info:
AuxInfo=1/0/N:1,2,23,24,15,6,3,14,22,25,7,16,8,10,18,5,4,13,21,26,11,19,27,17,9,12,20/rA:27cCCCCCCCCNCCOCCCCNCCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;d11;s11;s13;s14;s15;s16;s13s17;s17;d19;s19;s21;d22;s23;d24;d21s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H23FN2O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.8421 |
Area: | 556.557 |
Solvation: | -4.07182 |
Coulombic: | -38.3186 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 366.429 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 3.13 |
LogP (Chemaxon): | 2.91 |
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 |
---|