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Chemical ID: 3861721
Chemical ID:
3861721
Name [?]:
N-cyclohexyl-8-(4-fluorophenyl)-5-methyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
Cc1cccc2n1c(c(n2)c3ccc(cc3)F)NC4CCCCC4
InChi [?]:
InChI=1/C20H22FN3/c1-14-6-5-9-18-23-19(15-10-12-16(21)13-11-15)20(24(14)18)22-17-7-3-2-4-8-17/h5-6,9-13,17,22H,2-4,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,22,21,23,4,3,20,24,5,12,16,13,15,2,11,14,19,6,9,8,17,18,10,7/E:(3,4)(7,8)(10,11)(12,13)/rA:24nCCCCCCNCCNCCCCCCFNCCCCCC/rB:s1;d2;s3;d4;s5;s2s6;s7;d8;d6s9;s9;s11;d12;s13;d14;d11s15;s14;s8;s18;s19;s20;s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22FN3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.73941 |
Area: | 488.819 |
Solvation: | -2.48107 |
Coulombic: | -29.1431 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 323.407 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 5.31 |
LogP (Chemaxon): | 4.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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