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Chemical ID: 7411060

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccc(c(c4)OC)O)Cc5ccc(cc5)F)O

Chemical ID:

7411060

Name [?]:

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

SMILES [?]:

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccc(c(c4)OC)O)Cc5ccc(cc5)F)O

InChi [?]:

InChI=1/C26H21ClFN3O4/c1-13-9-20(33)17(11-18(13)27)23-22-24(30-29-23)26(34)31(12-14-3-6-16(28)7-4-14)25(22)15-5-8-19(32)21(10-15)35-2/h3-11,25,32-33H,12H2,1-2H3,(H,29,30)

InChi Info:

AuxInfo=1/1/N:1,25,29,33,19,30,32,20,3,23,6,27,2,28,18,31,5,7,21,4,22,10,9,11,17,14,8,34,13,12,16,26,35,15,24/E:(3,4)(6,7)/rA:35cCCCCCCCClCCCNNCONCCCCCCCOCOCCCCCCCFO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d9s12;s11;d14;s14;s10s16;s17;s18;d19;s20;d21;d18s22;s22;s24;s21;s16;s27;s28;d29;s30;d31;d28s32;s31;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₁ClFN₃O₄
All Atoms:	56
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	9.12257
Area:	662.809
Solvation:	-7.44764
Coulombic:	-71.1123

Bond Count [?]

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

Chemical Properties

Molecular Weight:	493.914
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	4.79
LogP (Chemaxon):	5.02

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