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Chemical ID: 5929369

Cc1ccn2c(c1)nc(c2NC3CCCCC3)c4ccc(cc4)OC(=O)c5ccc(cc5)F

Chemical ID:

5929369

Name [?]:

[4-(9-cyclohexylamino-4-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 4-fluorobenzoate

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC3CCCCC3)c4ccc(cc4)OC(=O)c5ccc(cc5)F

InChi [?]:

InChI=1/C27H26FN3O2/c1-18-15-16-31-24(17-18)30-25(26(31)29-22-5-3-2-4-6-22)19-9-13-23(14-10-19)33-27(32)20-7-11-21(28)12-8-20/h7-17,22,29H,2-6H2,1H3

InChi Info:

AuxInfo=1/0/N:1,15,14,16,13,17,28,32,19,23,29,31,20,22,3,4,7,2,18,27,30,12,21,6,9,10,25,33,11,8,5,26,24/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/rA:33nCCCCNCCNCCNCCCCCCCCCCCCOCOCCCCCCF/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;s14;s15;s12s16;s9;s18;d19;s20;d21;d18s22;s21;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₆FN₃O₂
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.4007
Area:	669.876
Solvation:	-3.34616
Coulombic:	-49.395

Bond Count [?]

All:	37
Single:	26
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	443.513
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.93
LogP (Chemaxon):	6.36

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value