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Chemical ID: 7404111

c1ccc(cc1)CCN2C(c3c(n[nH]c3C2=O)c4ccccc4O)c5ccc(cc5)F

Chemical ID:

7404111

Name [?]:

8-(4-fluorophenyl)-2-(2-hydroxyphenyl)-7-phenethyl-3,4,7-triazabicyclo[3.3.0]octa-2,9-dien-6-one

SMILES [?]:

c1ccc(cc1)CCN2C(c3c(n[nH]c3C2=O)c4ccccc4O)c5ccc(cc5)F

InChi [?]:

InChI=1/C25H20FN3O2/c26-18-12-10-17(11-13-18)24-21-22(19-8-4-5-9-20(19)30)27-28-23(21)25(31)29(24)15-14-16-6-2-1-3-7-16/h1-13,24,30H,14-15H2,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,2,6,20,21,3,5,19,22,26,30,27,29,7,8,4,25,28,18,23,11,12,15,10,16,31,13,14,9,24,17/E:(2,3)(6,7)(10,11)(12,13)/rA:31cCCCCCCCCNCCCNNCCOCCCCCCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;s11;d12;s13;d11s14;s9s15;d16;s12;s18;d19;s20;d21;d18s22;s23;s10;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₀FN₃O₂
All Atoms:	51
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	9.91855
Area:	596.313
Solvation:	-4.98927
Coulombic:	-49.9721

Bond Count [?]

All:	35
Single:	23
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	413.444
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.01
LogP (Chemaxon):	4.83

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value