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Chemical ID: 7380998

CCOc1cc(ccc1O)C2c3c(n[nH]c3C(=O)N2Cc4ccccc4)c5cc(c(cc5O)C)Cl

Chemical ID:

7380998

Name [?]:

7-benzyl-2-(5-chloro-2-hydroxy-4-methyl-phenyl)-8-(3-ethoxy-4-hydroxy-phenyl)-3,4,7-triazabicyclo[3.3.0]octa-2,9-dien-6-one

SMILES [?]:

CCOc1cc(ccc1O)C2c3c(n[nH]c3C(=O)N2Cc4ccccc4)c5cc(c(cc5O)C)Cl

InChi [?]:

InChI=1/C27H24ClN3O4/c1-3-35-22-12-17(9-10-20(22)32)26-23-24(18-13-19(28)15(2)11-21(18)33)29-30-25(23)27(34)31(26)14-16-7-5-4-6-8-16/h4-13,26,32-33H,3,14H2,1-2H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,34,2,24,23,25,22,26,7,8,31,5,28,20,30,21,6,27,29,9,32,4,12,13,16,11,17,35,14,15,19,10,33,18,3/E:(5,6)(7,8)/rA:35cCCOCCCCCCOCCCNNCCONCCCCCCCCCCCCCOCCl/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;s11;s12;d13;s14;d12s15;s16;d17;s11s17;s19;s20;s21;d22;s23;d24;d21s25;s13;s27;d28;s29;d30;d27s31;s32;s30;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₄ClN₃O₄
All Atoms:	59
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	10.7404
Area:	687.578
Solvation:	-6.44908
Coulombic:	-68.455

Bond Count [?]

All:	39
Single:	27
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	489.95
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.05
LogP (Chemaxon):	5.23

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value