ChemDB: Chemical Search
Download
Chemical ID: 3961153
Chemical ID:
3961153
Name [?]:
3-[1-(1,4-diazabicyclo[4.3.0]non-4-ylcarbonyl)cyclohexyl]-1-(3-fluorophenyl)-urea
SMILES [?]:
c1cc(cc(c1)F)NC(=O)NC2(CCCCC2)C(=O)N3CCN4CCCC4C3
InChi [?]:
InChI=1/C21H29FN4O2/c22-16-6-4-7-17(14-16)23-20(28)24-21(9-2-1-3-10-21)19(27)26-13-12-25-11-5-8-18(25)15-26/h4,6-7,14,18H,1-3,5,8-13,15H2,(H2,23,24,28)
InChi Info:
AuxInfo=1/1/N:15,14,16,1,25,6,2,26,13,17,24,22,21,4,28,5,3,27,18,9,12,7,8,11,23,20,19,10/E:(2,3)(9,10)/rA:28cCCCCCCFNCONCCCCCCCONCCNCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;d9;s9;s11;s12;s13;s14;s15;s12s16;s12;d18;s18;s20;s21;s22;s23;s24;s25;s23s26;s20s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H29FN4O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 9.60995 |
Area: | 563.771 |
Solvation: | -4.48433 |
Coulombic: | -59.7676 |
Bond Count [?]
All: | 31 |
Single: | 26 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 388.479 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 2.16 |
LogP (Chemaxon): | 2.42 |
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 |
---|