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

C23H17FN2O4 — CID 25242393

IUPAC6-[2-[(2-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3F)cc2N1
InChIInChI=1S/C23H17FN2O4/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)
InChIKeyVLLZSGCPCSKMMY-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.01
Rot. Bonds3

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

6-[2-[(2-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one (PubChem CID 25242393) has the molecular formula C23H17FN2O4 and a molecular weight of 404.40 g/mol. Its IUPAC name is 6-[2-[(2-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-[(2-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
PubChem CID25242393
Molecular FormulaC23H17FN2O4
Molecular Weight404.40 g/mol
Exact Mass404.12
IUPAC Name6-[2-[(2-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3F)cc2N1
InChIInChI=1S/C23H17FN2O4/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)
InChIKeyVLLZSGCPCSKMMY-UHFFFAOYSA-N
XLogP3.01
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[(2-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-[(2-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one (CID 25242393) is 6-[2-[(2-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-[(2-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-[(2-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C3(O)c4ccccc4C(=O)N3Cc3ccccc3F)cc2N1.
What is the InChIKey of 6-[2-[(2-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
The InChIKey is VLLZSGCPCSKMMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN2O4/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-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one?
6-[2-[(2-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one has a molecular weight of 404.40 g/mol, XLogP of 3.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[(2-fluorophenyl)methyl]-1-hydroxy-3-oxoisoindol-1-yl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 25242393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).