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

C19H11FN2O4 — CID 11530397

IUPAC2-(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)c4ccccc4C3=O)cc21
InChIInChI=1S/C19H11FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,3-6,8-9H,7,10H2
InChIKeyYKHVDPLCPFTZIL-UHFFFAOYSA-N
MW350.31 g/mol
LogP1.98
Rot. Bonds2

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

2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione (PubChem CID 11530397) has the molecular formula C19H11FN2O4 and a molecular weight of 350.31 g/mol. Its IUPAC name is 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione
PubChem CID11530397
Molecular FormulaC19H11FN2O4
Molecular Weight350.31 g/mol
Exact Mass350.07
IUPAC Name2-(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)c4ccccc4C3=O)cc21
InChIInChI=1S/C19H11FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,3-6,8-9H,7,10H2
InChIKeyYKHVDPLCPFTZIL-UHFFFAOYSA-N
XLogP1.98
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.31
LogP ≤ 51.98
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione?
The IUPAC name of 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione (CID 11530397) is 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione.
What is the SMILES notation for 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione?
The canonical SMILES for 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)c4ccccc4C3=O)cc21.
What is the InChIKey of 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione?
The InChIKey is YKHVDPLCPFTZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11FN2O4/c1-2-7-21-15-9-14(13(20)8-16(15)26-10-17(21)23)22-18(24)11-5-3-4-6-12(11)19(22)25/h1,3-6,8-9H,7,10H2.
What are the key properties of 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione?
2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione has a molecular weight of 350.31 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione is sourced from PubChem (CID 11530397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).