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

C19H10F2N2O4 — CID 11710400

IUPAC4-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione
SMILESC#CCN1C(=O)COc2cc(F)c(N3C(=O)c4cccc(F)c4C3=O)cc21
InChIInChI=1S/C19H10F2N2O4/c1-2-6-22-14-8-13(12(21)7-15(14)27-9-16(22)24)23-18(25)10-4-3-5-11(20)17(10)19(23)26/h1,3-5,7-8H,6,9H2
InChIKeyXWZUDSLKCNWDNB-UHFFFAOYSA-N
MW368.30 g/mol
LogP2.12
Rot. Bonds2

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

4-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione (PubChem CID 11710400) has the molecular formula C19H10F2N2O4 and a molecular weight of 368.30 g/mol. Its IUPAC name is 4-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione
PubChem CID11710400
Molecular FormulaC19H10F2N2O4
Molecular Weight368.30 g/mol
Exact Mass368.06
IUPAC Name4-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione
SMILESC#CCN1C(=O)COc2cc(F)c(N3C(=O)c4cccc(F)c4C3=O)cc21
InChIInChI=1S/C19H10F2N2O4/c1-2-6-22-14-8-13(12(21)7-15(14)27-9-16(22)24)23-18(25)10-4-3-5-11(20)17(10)19(23)26/h1,3-5,7-8H,6,9H2
InChIKeyXWZUDSLKCNWDNB-UHFFFAOYSA-N
XLogP2.12
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione?
The IUPAC name of 4-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione (CID 11710400) is 4-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione.
What is the SMILES notation for 4-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione?
The canonical SMILES for 4-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione is C#CCN1C(=O)COc2cc(F)c(N3C(=O)c4cccc(F)c4C3=O)cc21.
What is the InChIKey of 4-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione?
The InChIKey is XWZUDSLKCNWDNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F2N2O4/c1-2-6-22-14-8-13(12(21)7-15(14)27-9-16(22)24)23-18(25)10-4-3-5-11(20)17(10)19(23)26/h1,3-5,7-8H,6,9H2.
What are the key properties of 4-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione?
4-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione has a molecular weight of 368.30 g/mol, XLogP of 2.12, 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-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione is sourced from PubChem (CID 11710400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).