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Chemical ID: 7390918

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccc(cc4)F)CCc5ccc(cc5)OC)O

Chemical ID:

7390918

Name [?]:

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

SMILES [?]:

Cc1cc(c(cc1Cl)c2c3c([nH]n2)C(=O)N(C3c4ccc(cc4)F)CCc5ccc(cc5)OC)O

InChi [?]:

InChI=1/C27H23ClFN3O3/c1-15-13-22(33)20(14-21(15)28)24-23-25(31-30-24)27(34)32(26(23)17-5-7-18(29)8-6-17)12-11-16-3-9-19(35-2)10-4-16/h3-10,13-14,26,33H,11-12H2,1-2H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,34,28,32,19,23,20,22,29,31,26,25,3,6,2,27,18,21,30,5,7,4,10,9,11,17,14,8,24,13,12,16,35,15,33/E:(3,4)(5,6)(7,8)(9,10)/rA:35cCCCCCCCClCCCNNCONCCCCCCCFCCCCCCCCOCO/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d9s12;s11;d14;s14;s10s16;s17;s18;d19;s20;d21;d18s22;s21;s16;s25;s26;s27;d28;s29;d30;d27s31;s30;s33;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₃ClFN₃O₃
All Atoms:	58
Heavy Atoms:	35
Chiral Atoms:	1

ZAP Information [?]

Total:	10.8837
Area:	685.8
Solvation:	-6.26134
Coulombic:	-55.8586

Bond Count [?]

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

Chemical Properties

Molecular Weight:	491.941
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	5.78
LogP (Chemaxon):	5.56

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