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Chemical ID: 3873685
Chemical ID:
3873685
Name [?]:
8-(4-fluorophenyl)-5-methyl-N-tert-butyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
Cc1cccc2n1c(c(n2)c3ccc(cc3)F)NC(C)(C)C
InChi [?]:
InChI=1/C18H20FN3/c1-12-6-5-7-15-20-16(13-8-10-14(19)11-9-13)17(22(12)15)21-18(2,3)4/h5-11,21H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,20,21,22,4,3,5,12,16,13,15,2,11,14,6,9,8,19,17,10,18,7/E:(2,3,4)(8,9)(10,11)/rA:22nCCCCCCNCCNCCCCCCFNCCCC/rB:s1;d2;s3;d4;s5;s2s6;s7;d8;d6s9;s9;s11;d12;s13;d14;d11s15;s14;s8;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H20FN3 |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.55309 |
Area: | 441.236 |
Solvation: | -2.47781 |
Coulombic: | -28.5806 |
Bond Count [?]
All: | 24 |
Single: | 17 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 297.37 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.78 |
LogP (Chemaxon): | 3.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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