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Chemical ID: 7389525

Cc1cc(c(c(c1)c2c3c([nH]n2)C(=O)N(C3c4cccc(c4)O)Cc5ccc(cc5)F)O)C

Chemical ID:

7389525

Name [?]:

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

SMILES [?]:

Cc1cc(c(c(c1)c2c3c([nH]n2)C(=O)N(C3c4cccc(c4)O)Cc5ccc(cc5)F)O)C

InChi [?]:

InChI=1/C26H22FN3O3/c1-14-10-15(2)25(32)20(11-14)22-21-23(29-28-22)26(33)30(13-16-6-8-18(27)9-7-16)24(21)17-4-3-5-19(31)12-17/h3-12,24,31-32H,13H2,1-2H3,(H,28,29)

InChi Info:

AuxInfo=1/1/N:1,33,19,18,20,26,30,27,29,3,7,22,24,2,4,25,17,28,21,6,9,8,10,16,5,13,31,12,11,15,23,32,14/E:(6,7)(8,9)/rA:33cCCCCCCCCCCNNCONCCCCCCCOCCCCCCCFOC/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s10;d8s11;s10;d13;s13;s9s15;s16;s17;d18;s19;d20;d17s21;s21;s15;s24;s25;d26;s27;d28;d25s29;s28;s5;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₂FN₃O₃
All Atoms:	55
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	10.5121
Area:	641.481
Solvation:	-5.52494
Coulombic:	-65.0876

Bond Count [?]

All:	37
Single:	25
Double:	12
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	443.47
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.69
LogP (Chemaxon):	5.22

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