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Chemical ID: 4390160

c1cc(cnc1)CN2C(C(=C(C2=O)O)C(=O)c3ccc(cc3)F)c4cccnc4

Chemical ID:

4390160

Name [?]:

4-(4-fluorobenzoyl)-3-hydroxy-5-(3-pyridyl)-1-(3-pyridylmethyl)-5H-pyrrol-2-one

SMILES [?]:

c1cc(cnc1)CN2C(C(=C(C2=O)O)C(=O)c3ccc(cc3)F)c4cccnc4

InChi [?]:

InChI=1/C22H16FN3O3/c23-17-7-5-15(6-8-17)20(27)18-19(16-4-2-10-25-12-16)26(22(29)21(18)28)13-14-3-1-9-24-11-14/h1-12,19,28H,13H2

InChi Info:

AuxInfo=1/0/N:1,26,2,25,18,22,19,21,6,27,4,29,7,3,17,24,20,10,9,15,11,12,23,5,28,8,16,14,13/E:(5,6)(7,8)/rA:29cCCCCNCCNCCCCOOCOCCCCCCFCCCCNC/rB:s1;d2;s3;d4;d1s5;s3;s7;s8;s9;d10;s8s11;d12;s11;s10;d15;s15;s17;d18;s19;d20;d17s21;s20;s9;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₆FN₃O₃
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	7.38225
Area:	548.182
Solvation:	-6.32231
Coulombic:	-54.4382

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	389.379
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	2.57
LogP (Chemaxon):	0.69

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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

Chemical Mix	Source	External ID	Descriptor	Value