1-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-3-(2,4,6-triiodophenyl)urea

C17H10I3N3O4 — CID 54500803

IUPAC1-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-3-(2,4,6-triiodophenyl)urea
SMILESO=C(Nc1c(I)cc(I)cc1I)Nc1c(O)c2ccccc2[nH]c(=O)c1=O
InChIInChI=1S/C17H10I3N3O4/c18-7-5-9(19)12(10(20)6-7)22-17(27)23-13-14(24)8-3-1-2-4-11(8)21-16(26)15(13)25/h1-6H,(H4,21,22,23,24,25,26,27)
InChIKeyYCGYIYITUMMKTR-UHFFFAOYSA-N
MW701.00 g/mol
LogP4.05
Rot. Bonds2

About 1-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-3-(2,4,6-triiodophenyl)urea

1-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-3-(2,4,6-triiodophenyl)urea (PubChem CID 54500803) has the molecular formula C17H10I3N3O4 and a molecular weight of 701.00 g/mol. Its IUPAC name is 1-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-3-(2,4,6-triiodophenyl)urea.

Molecular Properties

Compound Name1-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-3-(2,4,6-triiodophenyl)urea
PubChem CID54500803
Molecular FormulaC17H10I3N3O4
Molecular Weight701.00 g/mol
Exact Mass700.78
IUPAC Name1-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-3-(2,4,6-triiodophenyl)urea
SMILESO=C(Nc1c(I)cc(I)cc1I)Nc1c(O)c2ccccc2[nH]c(=O)c1=O
InChIInChI=1S/C17H10I3N3O4/c18-7-5-9(19)12(10(20)6-7)22-17(27)23-13-14(24)8-3-1-2-4-11(8)21-16(26)15(13)25/h1-6H,(H4,21,22,23,24,25,26,27)
InChIKeyYCGYIYITUMMKTR-UHFFFAOYSA-N
XLogP4.05
TPSA111.29 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.00
LogP ≤ 54.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-3-(2,4,6-triiodophenyl)urea?
The IUPAC name of 1-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-3-(2,4,6-triiodophenyl)urea (CID 54500803) is 1-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-3-(2,4,6-triiodophenyl)urea.
What is the SMILES notation for 1-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-3-(2,4,6-triiodophenyl)urea?
The canonical SMILES for 1-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-3-(2,4,6-triiodophenyl)urea is O=C(Nc1c(I)cc(I)cc1I)Nc1c(O)c2ccccc2[nH]c(=O)c1=O.
What is the InChIKey of 1-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-3-(2,4,6-triiodophenyl)urea?
The InChIKey is YCGYIYITUMMKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10I3N3O4/c18-7-5-9(19)12(10(20)6-7)22-17(27)23-13-14(24)8-3-1-2-4-11(8)21-16(26)15(13)25/h1-6H,(H4,21,22,23,24,25,26,27).
What are the key properties of 1-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-3-(2,4,6-triiodophenyl)urea?
1-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-3-(2,4,6-triiodophenyl)urea has a molecular weight of 701.00 g/mol, XLogP of 4.05, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-hydroxy-2,3-dioxo-1H-1-benzazepin-4-yl)-3-(2,4,6-triiodophenyl)urea is sourced from PubChem (CID 54500803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).