Chemical ID: 5930305

CC(C)(C)CC(C)(C)Nc1c(nc2n1cccc2)c3ccccc3OC(=O)c4ccc(cc4)F
Chemical ID:
5930305
Name [?]:
[2-[7-(1,1,3,3-tetramethylbutylamino)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-8-yl]phenyl] 4-fluorobenzoate
SMILES [?]:
CC(C)(C)CC(C)(C)Nc1c(nc2n1cccc2)c3ccccc3OC(=O)c4ccc(cc4)F
InChi [?]:
InChI=1/C28H30FN3O2/c1-27(2,3)18-28(4,5)31-25-24(30-23-12-8-9-17-32(23)25)21-10-6-7-11-22(21)34-26(33)19-13-15-20(29)16-14-19/h6-17,31H,18H2,1-5H3
InChi Info:
AuxInfo=1/0/N:1,3,4,7,8,21,22,17,16,20,23,18,29,33,30,32,15,5,28,31,19,24,13,11,10,26,2,6,34,12,9,14,27,25/E:(1,2,3)(4,5)(13,14)(15,16)/rA:34nCCCCCCCCNCCNCNCCCCCCCCCCOCOCCCCCCF/rB:s1;s2;s2;s2;s5;s6;s6;s6;s9;d10;s11;d12;s10s13;s14;d15;s16;s13d17;s11;s19;d20;s21;d22;d19s23;s24;s25;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C28H30FN3O2
All Atoms:34
Heavy Atoms:34
Chiral Atoms:0
ZAP Information [?]
Total:12.6578
Area:625.897
Solvation:-2.98962
Coulombic:-50.3171
Bond Count [?]
All:37
Single:26
Double:11
Rotors:8
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:459.555
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:8.08
LogP (Chemaxon):6.77

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Descriptor Annotations

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