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Chemical ID: 5929405

Cc1ccn2c(c1)nc(c2NC3CCCCC3)c4ccccc4OC(=O)Cc5ccc(cc5)F

Chemical ID:

5929405

Name [?]:

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

SMILES [?]:

Cc1ccn2c(c1)nc(c2NC3CCCCC3)c4ccccc4OC(=O)Cc5ccc(cc5)F

InChi [?]:

InChI=1/C28H28FN3O2/c1-19-15-16-32-25(17-19)31-27(28(32)30-22-7-3-2-4-8-22)23-9-5-6-10-24(23)34-26(33)18-20-11-13-21(29)14-12-20/h5-6,9-17,22,30H,2-4,7-8,18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,15,14,16,20,21,13,17,19,22,29,33,30,32,3,4,7,27,2,28,31,12,18,23,6,25,9,10,34,11,8,5,26,24/E:(3,4)(7,8)(11,12)(13,14)/rA:34nCCCCNCCNCCNCCCCCCCCCCCCOCOCCCCCCCF/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s13;s14;s15;s12s16;s9;s18;d19;s20;d21;d18s22;s23;s24;d25;s25;s27;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₈FN₃O₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.8895
Area:	666.195
Solvation:	-3.76534
Coulombic:	-47.9699

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	457.539
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.74
LogP (Chemaxon):	6.48

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