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Chemical ID: 3876013
Chemical ID:
3876013
Name [?]:
8-(4-fluorophenyl)-N-(1,1,3,3-tetramethylbutyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
CC(C)(C)CC(C)(C)Nc1c(nc2n1cccc2)c3ccc(cc3)F
InChi [?]:
InChI=1/C21H26FN3/c1-20(2,3)14-21(4,5)24-19-18(15-9-11-16(22)12-10-15)23-17-8-6-7-13-25(17)19/h6-13,24H,14H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,8,17,16,18,20,24,21,23,15,5,19,22,13,11,10,2,6,25,12,9,14/E:(1,2,3)(4,5)(9,10)(11,12)/rA:25nCCCCCCCCNCCNCNCCCCCCCCCCF/rB:s1;s2;s2;s2;s5;s6;s6;s6;s9;d10;s11;d12;s10s13;s14;d15;s16;s13d17;s11;s19;d20;s21;d22;d19s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H26FN3 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1292 |
Area: | 495.738 |
Solvation: | -2.26424 |
Coulombic: | -29.8246 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 339.45 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 6.58 |
LogP (Chemaxon): | 5.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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