1-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]-1-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea

C20H15FN8O5 — CID 141375649

IUPAC1-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]-1-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea
SMILESNC(=O)N(/N=C/c1ccc(O)c(O)c1O)c1ccc(Oc2ccnc(-n3cnnn3)c2)c(F)c1
InChIInChI=1S/C20H15FN8O5/c21-14-7-12(29(20(22)33)25-9-11-1-3-15(30)19(32)18(11)31)2-4-16(14)34-13-5-6-23-17(8-13)28-10-24-26-27-28/h1-10,30-32H,(H2,22,33)/b25-9+
InChIKeyDJXKKFZVGGVXJL-YCPBAFNGSA-N
MW466.39 g/mol
LogP2.02
Rot. Bonds6

About 1-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]-1-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea

1-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]-1-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea (PubChem CID 141375649) has the molecular formula C20H15FN8O5 and a molecular weight of 466.39 g/mol. Its IUPAC name is 1-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]-1-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea.

Molecular Properties

Compound Name1-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]-1-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea
PubChem CID141375649
Molecular FormulaC20H15FN8O5
Molecular Weight466.39 g/mol
Exact Mass466.11
IUPAC Name1-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]-1-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea
SMILESNC(=O)N(/N=C/c1ccc(O)c(O)c1O)c1ccc(Oc2ccnc(-n3cnnn3)c2)c(F)c1
InChIInChI=1S/C20H15FN8O5/c21-14-7-12(29(20(22)33)25-9-11-1-3-15(30)19(32)18(11)31)2-4-16(14)34-13-5-6-23-17(8-13)28-10-24-26-27-28/h1-10,30-32H,(H2,22,33)/b25-9+
InChIKeyDJXKKFZVGGVXJL-YCPBAFNGSA-N
XLogP2.02
TPSA185.10 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.39
LogP ≤ 52.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-(3,5-ditert-butyl-2-hydroxyphenyl)methylideneamino]-1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]urea
CID 141375654
1-[3-fluoro-4-[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[(E)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]urea
CID 138961740
1-[3-fluoro-4-[6-methoxy-7-(3-morpholin-4-ylpropoxy)quinolin-4-yl]oxyphenyl]-1-[[3-(trifluoromethyl)phenyl]methylideneamino]urea
CID 154114272
1-N'-[3-fluoro-4-[[2-(1-methylpyrazol-4-yl)-4-pyridinyl]oxy]phenyl]-1-N'-[1-(4-fluorophenyl)ethyl]cyclopropane-1,1-dicarboxamide
CID 77291961
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-4-(tetrazol-1-yl)benzamide
CID 8981672
5-(diethylamino)-2-[[4-(tetrazol-1-yl)phenyl]iminomethyl]phenol
CID 135774370
1-[4-[[2-[4-[2-(dimethylamino)ethyl]-1,2,4-triazol-3-yl]-4-pyridinyl]oxy]-3-fluorophenyl]-3-[(E)-(4-fluorophenyl)methylideneamino]urea
CID 90676549
4-(2,4-difluorophenoxy)pyridine-2-carboxylic acid
CID 43325985
N-[4-(2-fluoro-4-nitrosophenoxy)-2-pyridinyl]pyrrolidine-1-carboxamide
CID 89003451
1-N'-[4-[[2-(azetidine-1-carbonylamino)-4-pyridinyl]oxy]-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 68688918
4-[[2-(3-cyclopropyl-4-hydroxypyrazin-1-yl)-4-pyridinyl]oxy]-3-fluoroaniline
CID 164606134
3-[4-[(2-carbamoyl-4-pyridinyl)oxy]-3-fluoroanilino]-3-oxopropanoic acid
CID 141149507

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]-1-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea?
The IUPAC name of 1-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]-1-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea (CID 141375649) is 1-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]-1-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea.
What is the SMILES notation for 1-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]-1-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea?
The canonical SMILES for 1-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]-1-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea is NC(=O)N(/N=C/c1ccc(O)c(O)c1O)c1ccc(Oc2ccnc(-n3cnnn3)c2)c(F)c1.
What is the InChIKey of 1-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]-1-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea?
The InChIKey is DJXKKFZVGGVXJL-YCPBAFNGSA-N. The full InChI is InChI=1S/C20H15FN8O5/c21-14-7-12(29(20(22)33)25-9-11-1-3-15(30)19(32)18(11)31)2-4-16(14)34-13-5-6-23-17(8-13)28-10-24-26-27-28/h1-10,30-32H,(H2,22,33)/b25-9+.
What are the key properties of 1-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]-1-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea?
1-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]-1-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea has a molecular weight of 466.39 g/mol, XLogP of 2.02, 6 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[[2-(tetrazol-1-yl)-4-pyridinyl]oxy]phenyl]-1-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]urea is sourced from PubChem (CID 141375649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).