4-fluoro-2-[7-fluoro-4-(3-iodoprop-2-ynyl)-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione

C19H9F2IN2O4 — CID 11496902

IUPAC4-fluoro-2-[7-fluoro-4-(3-iodoprop-2-ynyl)-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione
SMILESO=C1COc2cc(F)c(N3C(=O)c4cccc(F)c4C3=O)cc2N1CC#CI
InChIInChI=1S/C19H9F2IN2O4/c20-11-4-1-3-10-17(11)19(27)24(18(10)26)13-8-14-15(7-12(13)21)28-9-16(25)23(14)6-2-5-22/h1,3-4,7-8H,6,9H2
InChIKeyJXFGVDINLGKISK-UHFFFAOYSA-N
MW494.19 g/mol
LogP2.89
Rot. Bonds2

About 4-fluoro-2-[7-fluoro-4-(3-iodoprop-2-ynyl)-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione

4-fluoro-2-[7-fluoro-4-(3-iodoprop-2-ynyl)-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione (PubChem CID 11496902) has the molecular formula C19H9F2IN2O4 and a molecular weight of 494.19 g/mol. Its IUPAC name is 4-fluoro-2-[7-fluoro-4-(3-iodoprop-2-ynyl)-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-fluoro-2-[7-fluoro-4-(3-iodoprop-2-ynyl)-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione
PubChem CID11496902
Molecular FormulaC19H9F2IN2O4
Molecular Weight494.19 g/mol
Exact Mass493.96
IUPAC Name4-fluoro-2-[7-fluoro-4-(3-iodoprop-2-ynyl)-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione
SMILESO=C1COc2cc(F)c(N3C(=O)c4cccc(F)c4C3=O)cc2N1CC#CI
InChIInChI=1S/C19H9F2IN2O4/c20-11-4-1-3-10-17(11)19(27)24(18(10)26)13-8-14-15(7-12(13)21)28-9-16(25)23(14)6-2-5-22/h1,3-4,7-8H,6,9H2
InChIKeyJXFGVDINLGKISK-UHFFFAOYSA-N
XLogP2.89
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.19
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[7-fluoro-4-(3-iodoprop-2-ynyl)-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione?
The IUPAC name of 4-fluoro-2-[7-fluoro-4-(3-iodoprop-2-ynyl)-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione (CID 11496902) is 4-fluoro-2-[7-fluoro-4-(3-iodoprop-2-ynyl)-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione.
What is the SMILES notation for 4-fluoro-2-[7-fluoro-4-(3-iodoprop-2-ynyl)-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione?
The canonical SMILES for 4-fluoro-2-[7-fluoro-4-(3-iodoprop-2-ynyl)-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione is O=C1COc2cc(F)c(N3C(=O)c4cccc(F)c4C3=O)cc2N1CC#CI.
What is the InChIKey of 4-fluoro-2-[7-fluoro-4-(3-iodoprop-2-ynyl)-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione?
The InChIKey is JXFGVDINLGKISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9F2IN2O4/c20-11-4-1-3-10-17(11)19(27)24(18(10)26)13-8-14-15(7-12(13)21)28-9-16(25)23(14)6-2-5-22/h1,3-4,7-8H,6,9H2.
What are the key properties of 4-fluoro-2-[7-fluoro-4-(3-iodoprop-2-ynyl)-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione?
4-fluoro-2-[7-fluoro-4-(3-iodoprop-2-ynyl)-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione has a molecular weight of 494.19 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[7-fluoro-4-(3-iodoprop-2-ynyl)-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione is sourced from PubChem (CID 11496902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).