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Chemical ID: 7394793

CCOc1cc(ccc1O)C2c3c(n[nH]c3C(=O)N2Cc4ccc(cc4)F)c5cc(c(cc5O)C)Cl

Chemical ID:

7394793

Name [?]:

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

SMILES [?]:

CCOc1cc(ccc1O)C2c3c(n[nH]c3C(=O)N2Cc4ccc(cc4)F)c5cc(c(cc5O)C)Cl

InChi [?]:

InChI=1/C27H23ClFN3O4/c1-3-36-22-11-16(6-9-20(22)33)26-23-24(18-12-19(28)14(2)10-21(18)34)30-31-25(23)27(35)32(26)13-15-4-7-17(29)8-5-15/h4-12,26,33-34H,3,13H2,1-2H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,35,2,22,26,7,23,25,8,32,5,29,20,31,21,6,24,28,30,9,33,4,12,13,16,11,17,36,27,14,15,19,10,34,18,3/E:(4,5)(7,8)/rA:36cCCOCCCCCCOCCCNNCCONCCCCCCCFCCCCCCOCCl/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;s24;s13;s28;d29;s30;d31;d28s32;s33;s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₃ClFN₃O₄
All Atoms:	59
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	9.95311
Area:	691.261
Solvation:	-7.3284
Coulombic:	-71.3746

Bond Count [?]

All:	40
Single:	28
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	507.94
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.21
LogP (Chemaxon):	5.37

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