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Chemical ID: 5930128

Cc1cccn2c1nc(c2NCc3ccccc3)c4ccccc4OC(=O)c5ccc(cc5)F

Chemical ID:

5930128

Name [?]:

[2-(9-benzylamino-5-methyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 4-fluorobenzoate

SMILES [?]:

Cc1cccn2c1nc(c2NCc3ccccc3)c4ccccc4OC(=O)c5ccc(cc5)F

InChi [?]:

InChI=1/C28H22FN3O2/c1-19-8-7-17-32-26(19)31-25(27(32)30-18-20-9-3-2-4-10-20)23-11-5-6-12-24(23)34-28(33)21-13-15-22(29)16-14-21/h2-17,30H,18H2,1H3

InChi Info:

AuxInfo=1/0/N:1,16,15,17,21,22,4,3,14,18,20,23,29,33,30,32,5,12,2,13,28,31,19,24,9,7,10,26,34,11,8,6,27,25/E:(3,4)(9,10)(13,14)(15,16)/rA:34nCCCCCNCNCCNCCCCCCCCCCCCCOCOCCCCCCF/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s10;s11;s12;s13;d14;s15;d16;d13s17;s9;s19;d20;s21;d22;d19s23;s24;s25;d26;s26;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₂FN₃O₂
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5162
Area:	644.782
Solvation:	-3.60339
Coulombic:	-50.7023

Bond Count [?]

All:	38
Single:	24
Double:	14
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	451.492
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	6.6
LogP (Chemaxon):	6.55

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

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value