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

C23H17BrN2O4 — CID 25242392

IUPAC6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3Br)cc2N1
InChIInChI=1S/C23H17BrN2O4/c24-18-8-4-1-5-14(18)12-26-22(28)16-6-2-3-7-17(16)23(26,29)15-9-10-20-19(11-15)25-21(27)13-30-20/h1-11,29H,12-13H2,(H,25,27)
InChIKeyWVHOOARJHLELEM-UHFFFAOYSA-N
MW465.30 g/mol
LogP3.63
Rot. Bonds3

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

6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 25242392) has the molecular formula C23H17BrN2O4 and a molecular weight of 465.30 g/mol. Its IUPAC name is 6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
PubChem CID25242392
Molecular FormulaC23H17BrN2O4
Molecular Weight465.30 g/mol
Exact Mass464.04
IUPAC Name6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3Br)cc2N1
InChIInChI=1S/C23H17BrN2O4/c24-18-8-4-1-5-14(18)12-26-22(28)16-6-2-3-7-17(16)23(26,29)15-9-10-20-19(11-15)25-21(27)13-30-20/h1-11,29H,12-13H2,(H,25,27)
InChIKeyWVHOOARJHLELEM-UHFFFAOYSA-N
XLogP3.63
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

6-[2-(3-aminophenyl)-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
CID 67044610
6-(1-hydroxy-3-oxo-2-piperidin-4-ylisoindol-1-yl)-4H-1,4-benzoxazin-3-one
CID 67045141
7-[(2-bromophenyl)methylamino]-6-chloro-4H-1,4-benzoxazin-3-one
CID 43692888
N-(2-bromophenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110763814
3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-2-(3-nitrophenyl)isoindol-1-one
CID 69270953
2-[(2-benzoylphenyl)methyl]-3-(4-chlorophenyl)-3-hydroxyisoindol-1-one
CID 118596981
3-(3H-benzimidazol-5-yl)-2-benzyl-3-hydroxyisoindol-1-one
CID 67044627
N-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770301
6-(3-bromo-4-chlorobenzoyl)-4H-1,4-benzoxazin-3-one
CID 107998237
6-[3-(2-hydroxyethyl)oxetan-3-yl]-4H-1,4-benzoxazin-3-one
CID 116871605
methyl 1-(3-oxo-4H-1,4-benzoxazin-6-yl)cyclopropane-1-carboxylate
CID 116964003
2-(3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770297

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one (CID 25242392) is 6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3Br)cc2N1.
What is the InChIKey of 6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is WVHOOARJHLELEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O4/c24-18-8-4-1-5-14(18)12-26-22(28)16-6-2-3-7-17(16)23(26,29)15-9-10-20-19(11-15)25-21(27)13-30-20/h1-11,29H,12-13H2,(H,25,27).
What are the key properties of 6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 465.30 g/mol, XLogP of 3.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2-bromophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 25242392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).