2-[(6-bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl]isoindole-1,3-dione

C17H12BrFN2O3 — CID 122615890

IUPAC2-[(6-bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1CNc2cc(Br)cc(F)c2O1
InChIInChI=1S/C17H12BrFN2O3/c18-9-5-13(19)15-14(6-9)20-7-10(24-15)8-21-16(22)11-3-1-2-4-12(11)17(21)23/h1-6,10,20H,7-8H2
InChIKeyFMMITVUIEYQNHW-UHFFFAOYSA-N
MW391.20 g/mol
LogP3.06
Rot. Bonds2

About 2-[(6-bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl]isoindole-1,3-dione

2-[(6-bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl]isoindole-1,3-dione (PubChem CID 122615890) has the molecular formula C17H12BrFN2O3 and a molecular weight of 391.20 g/mol. Its IUPAC name is 2-[(6-bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(6-bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl]isoindole-1,3-dione
PubChem CID122615890
Molecular FormulaC17H12BrFN2O3
Molecular Weight391.20 g/mol
Exact Mass390.00
IUPAC Name2-[(6-bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CC1CNc2cc(Br)cc(F)c2O1
InChIInChI=1S/C17H12BrFN2O3/c18-9-5-13(19)15-14(6-9)20-7-10(24-15)8-21-16(22)11-3-1-2-4-12(11)17(21)23/h1-6,10,20H,7-8H2
InChIKeyFMMITVUIEYQNHW-UHFFFAOYSA-N
XLogP3.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.20
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The IUPAC name of 2-[(6-bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl]isoindole-1,3-dione (CID 122615890) is 2-[(6-bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(6-bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(6-bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CC1CNc2cc(Br)cc(F)c2O1.
What is the InChIKey of 2-[(6-bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
The InChIKey is FMMITVUIEYQNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN2O3/c18-9-5-13(19)15-14(6-9)20-7-10(24-15)8-21-16(22)11-3-1-2-4-12(11)17(21)23/h1-6,10,20H,7-8H2.
What are the key properties of 2-[(6-bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl]isoindole-1,3-dione?
2-[(6-bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl]isoindole-1,3-dione has a molecular weight of 391.20 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-bromo-8-fluoro-3,4-dihydro-2H-1,4-benzoxazin-2-yl)methyl]isoindole-1,3-dione is sourced from PubChem (CID 122615890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).