Chemical ID: 3876013

CC(C)(C)CC(C)(C)Nc1c(nc2n1cccc2)c3ccc(cc3)F
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

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Descriptor Annotations

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