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Chemical ID: 5927832
Chemical ID:
5927832
Name [?]:
8-benzyl-3-bromo-N-cyclohexyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
c1ccc(cc1)Cc2c(n3cc(ccc3n2)Br)NC4CCCCC4
InChi [?]:
InChI=1/C20H22BrN3/c21-16-11-12-19-23-18(13-15-7-3-1-4-8-15)20(24(19)14-16)22-17-9-5-2-6-10-17/h1,3-4,7-8,11-12,14,17,22H,2,5-6,9-10,13H2
InChi Info:
AuxInfo=1/0/N:1,22,2,6,21,23,3,5,20,24,13,14,7,11,4,12,19,8,15,9,17,18,16,10/E:(3,4)(5,6)(7,8)(9,10)/rA:24nCCCCCCCCCNCCCCCNBrNCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;s10;d11;s12;d13;s10s14;s8d15;s12;s9;s18;s19;s20;s21;s22;s19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H22BrN3 |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.3195 |
Area: | 517.703 |
Solvation: | -1.62311 |
Coulombic: | -25.833 |
Bond Count [?]
All: | 27 |
Single: | 20 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 384.313 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 5.44 |
LogP (Chemaxon): | 5.25 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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