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Chemical ID: 7190707

CCc1ccc(cc1)N2CC3=C(C2=O)C(NC(=O)N3CC)c4ccccc4

Chemical ID:

7190707

Name [?]:

2-ethyl-8-(4-ethylphenyl)-5-phenyl-2,4,8-triazabicyclo[4.3.0]non-10-ene-3,7-dione

SMILES [?]:

CCc1ccc(cc1)N2CC3=C(C2=O)C(NC(=O)N3CC)c4ccccc4

InChi [?]:

InChI=1/C22H23N3O2/c1-3-15-10-12-17(13-11-15)25-14-18-19(21(25)26)20(16-8-6-5-7-9-16)23-22(27)24(18)4-2/h5-13,20H,3-4,14H2,1-2H3,(H,23,27)

InChi Info:

AuxInfo=1/1/N:1,21,2,20,25,24,26,23,27,4,8,5,7,10,3,22,6,11,12,15,13,17,16,19,9,14,18/E:(6,7)(8,9)(10,11)(12,13)/rA:27cCCCCCCCCNCCCCOCNCONCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s9s12;d13;s12;s15;s16;d17;s11s17;s19;s20;s15;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃N₃O₂
All Atoms:	50
Heavy Atoms:	27
Chiral Atoms:	1

ZAP Information [?]

Total:	11.3626
Area:	565.662
Solvation:	-2.77896
Coulombic:	-48.941

Bond Count [?]

All:	30
Single:	21
Double:	9
Rotors:	4
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	361.437
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	3.02
LogP (Chemaxon):	2.43

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