6-[1-hydroxy-2-(3-iodophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one

C22H15IN2O4 — CID 25242395

IUPAC6-[1-hydroxy-2-(3-iodophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(I)c3)cc2N1
InChIInChI=1S/C22H15IN2O4/c23-14-4-3-5-15(11-14)25-21(27)16-6-1-2-7-17(16)22(25,28)13-8-9-19-18(10-13)24-20(26)12-29-19/h1-11,28H,12H2,(H,24,26)
InChIKeyRQKDRBJZIZMTJK-UHFFFAOYSA-N
MW498.28 g/mol
LogP3.48
Rot. Bonds2

About 6-[1-hydroxy-2-(3-iodophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one

6-[1-hydroxy-2-(3-iodophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 25242395) has the molecular formula C22H15IN2O4 and a molecular weight of 498.28 g/mol. Its IUPAC name is 6-[1-hydroxy-2-(3-iodophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-hydroxy-2-(3-iodophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
PubChem CID25242395
Molecular FormulaC22H15IN2O4
Molecular Weight498.28 g/mol
Exact Mass498.01
IUPAC Name6-[1-hydroxy-2-(3-iodophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(I)c3)cc2N1
InChIInChI=1S/C22H15IN2O4/c23-14-4-3-5-15(11-14)25-21(27)16-6-1-2-7-17(16)22(25,28)13-8-9-19-18(10-13)24-20(26)12-29-19/h1-11,28H,12H2,(H,24,26)
InChIKeyRQKDRBJZIZMTJK-UHFFFAOYSA-N
XLogP3.48
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.28
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[1-hydroxy-2-(3-iodophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-Oxo-3,4-dihydro-2H-benzo[b][1,4]oxazine-6-carbonyl)benzoic acid
CID 1717460
6-[2-(3-amino-5-chlorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 11517405
6-[2-(5-chloro-2-methylphenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 11596947
6-(2-butyl-1-hydroxy-3-oxoisoindol-1-yl)-4H-1,4-benzoxazin-3-one
CID 11696029
6-[2-[(2-chlorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242374
6-[2-[(3-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242391
6-[2-[(2-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242393
6-[2-(3-fluorophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242394
6-[2-(3-bromophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242396
6-[1-hydroxy-2-(3-nitrophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242415
6-[1-hydroxy-2-(3-methoxyphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242416
6-[1-hydroxy-2-(3-methylphenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 25242417

Frequently Asked Questions

What is the IUPAC name of 6-[1-hydroxy-2-(3-iodophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-hydroxy-2-(3-iodophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one (CID 25242395) is 6-[1-hydroxy-2-(3-iodophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-hydroxy-2-(3-iodophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-hydroxy-2-(3-iodophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3c3cccc(I)c3)cc2N1.
What is the InChIKey of 6-[1-hydroxy-2-(3-iodophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is RQKDRBJZIZMTJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15IN2O4/c23-14-4-3-5-15(11-14)25-21(27)16-6-1-2-7-17(16)22(25,28)13-8-9-19-18(10-13)24-20(26)12-29-19/h1-11,28H,12H2,(H,24,26).
What are the key properties of 6-[1-hydroxy-2-(3-iodophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
6-[1-hydroxy-2-(3-iodophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 498.28 g/mol, XLogP of 3.48, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-hydroxy-2-(3-iodophenyl)-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 25242395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).