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Chemical ID: 5928774
Chemical ID:
5928774
Name [?]:
8-(2-fluorophenyl)-5-methyl-N-(1,1,3,3-tetramethylbutyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-amine
SMILES [?]:
Cc1cccc2n1c(c(n2)c3ccccc3F)NC(C)(C)CC(C)(C)C
InChi [?]:
InChI=1/C22H28FN3/c1-15-10-9-13-18-24-19(16-11-7-8-12-17(16)23)20(26(15)18)25-22(5,6)14-21(2,3)4/h7-13,25H,14H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,24,25,26,20,21,13,14,4,3,12,15,5,22,2,11,16,6,9,8,23,19,17,10,18,7/E:(2,3,4)(5,6)/rA:26nCCCCCCNCCNCCCCCCFNCCCCCCCC/rB:s1;d2;s3;d4;s5;s2s6;s7;d8;d6s9;s9;s11;d12;s13;d14;d11s15;s16;s8;s18;s19;s19;s19;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H28FN3 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.47438 |
Area: | 484.66 |
Solvation: | -2.64213 |
Coulombic: | -29.5028 |
Bond Count [?]
All: | 28 |
Single: | 21 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 353.476 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 6.82 |
LogP (Chemaxon): | 5.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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