2-(4-ethoxy-7-fluoro-3-oxo-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione

C18H17FN2O5 — CID 15219381

IUPAC2-(4-ethoxy-7-fluoro-3-oxo-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCCON1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChIInChI=1S/C18H17FN2O5/c1-2-26-21-14-8-13(12(19)7-15(14)25-9-16(21)22)20-17(23)10-5-3-4-6-11(10)18(20)24/h7-8H,2-6,9H2,1H3
InChIKeyZBXPVSMORHJERP-UHFFFAOYSA-N
MW360.34 g/mol
LogP2.25
Rot. Bonds3

About 2-(4-ethoxy-7-fluoro-3-oxo-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione

2-(4-ethoxy-7-fluoro-3-oxo-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione (PubChem CID 15219381) has the molecular formula C18H17FN2O5 and a molecular weight of 360.34 g/mol. Its IUPAC name is 2-(4-ethoxy-7-fluoro-3-oxo-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-(4-ethoxy-7-fluoro-3-oxo-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
PubChem CID15219381
Molecular FormulaC18H17FN2O5
Molecular Weight360.34 g/mol
Exact Mass360.11
IUPAC Name2-(4-ethoxy-7-fluoro-3-oxo-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione
SMILESCCON1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21
InChIInChI=1S/C18H17FN2O5/c1-2-26-21-14-8-13(12(19)7-15(14)25-9-16(21)22)20-17(23)10-5-3-4-6-11(10)18(20)24/h7-8H,2-6,9H2,1H3
InChIKeyZBXPVSMORHJERP-UHFFFAOYSA-N
XLogP2.25
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.34
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-ethoxy-7-fluoro-3-oxo-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The IUPAC name of 2-(4-ethoxy-7-fluoro-3-oxo-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione (CID 15219381) is 2-(4-ethoxy-7-fluoro-3-oxo-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione.
What is the SMILES notation for 2-(4-ethoxy-7-fluoro-3-oxo-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The canonical SMILES for 2-(4-ethoxy-7-fluoro-3-oxo-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione is CCON1C(=O)COc2cc(F)c(N3C(=O)C4=C(CCCC4)C3=O)cc21.
What is the InChIKey of 2-(4-ethoxy-7-fluoro-3-oxo-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
The InChIKey is ZBXPVSMORHJERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O5/c1-2-26-21-14-8-13(12(19)7-15(14)25-9-16(21)22)20-17(23)10-5-3-4-6-11(10)18(20)24/h7-8H,2-6,9H2,1H3.
What are the key properties of 2-(4-ethoxy-7-fluoro-3-oxo-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione?
2-(4-ethoxy-7-fluoro-3-oxo-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione has a molecular weight of 360.34 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-7-fluoro-3-oxo-1,4-benzoxazin-6-yl)-4,5,6,7-tetrahydroisoindole-1,3-dione is sourced from PubChem (CID 15219381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).