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

C20H12F2N2O4 — CID 11610635

IUPAC4-fluoro-2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione
SMILESC#CCN1C(=O)C(C)Oc2cc(F)c(N3C(=O)c4cccc(F)c4C3=O)cc21
InChIInChI=1S/C20H12F2N2O4/c1-3-7-23-15-9-14(13(22)8-16(15)28-10(2)18(23)25)24-19(26)11-5-4-6-12(21)17(11)20(24)27/h1,4-6,8-10H,7H2,2H3
InChIKeyPFNYMAVCRGETEG-UHFFFAOYSA-N
MW382.32 g/mol
LogP2.51
Rot. Bonds2

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

4-fluoro-2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione (PubChem CID 11610635) has the molecular formula C20H12F2N2O4 and a molecular weight of 382.32 g/mol. Its IUPAC name is 4-fluoro-2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-fluoro-2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione
PubChem CID11610635
Molecular FormulaC20H12F2N2O4
Molecular Weight382.32 g/mol
Exact Mass382.08
IUPAC Name4-fluoro-2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione
SMILESC#CCN1C(=O)C(C)Oc2cc(F)c(N3C(=O)c4cccc(F)c4C3=O)cc21
InChIInChI=1S/C20H12F2N2O4/c1-3-7-23-15-9-14(13(22)8-16(15)28-10(2)18(23)25)24-19(26)11-5-4-6-12(21)17(11)20(24)27/h1,4-6,8-10H,7H2,2H3
InChIKeyPFNYMAVCRGETEG-UHFFFAOYSA-N
XLogP2.51
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.32
LogP ≤ 52.51
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-2-methyl-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-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione?
The IUPAC name of 4-fluoro-2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione (CID 11610635) is 4-fluoro-2-(7-fluoro-2-methyl-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-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione?
The canonical SMILES for 4-fluoro-2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione is C#CCN1C(=O)C(C)Oc2cc(F)c(N3C(=O)c4cccc(F)c4C3=O)cc21.
What is the InChIKey of 4-fluoro-2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione?
The InChIKey is PFNYMAVCRGETEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F2N2O4/c1-3-7-23-15-9-14(13(22)8-16(15)28-10(2)18(23)25)24-19(26)11-5-4-6-12(21)17(11)20(24)27/h1,4-6,8-10H,7H2,2H3.
What are the key properties of 4-fluoro-2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione?
4-fluoro-2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione has a molecular weight of 382.32 g/mol, XLogP of 2.51, 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-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione is sourced from PubChem (CID 11610635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).