1-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methylpyrrolidine-2,5-dione

C18H15FN2O4 — CID 166942667

IUPAC1-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methylpyrrolidine-2,5-dione
SMILESC#CCN1C(=O)C2(CC2)Oc2cc(F)c(N3C(=O)CC(C)C3=O)cc21
InChIInChI=1S/C18H15FN2O4/c1-3-6-20-13-9-12(21-15(22)7-10(2)16(21)23)11(19)8-14(13)25-18(4-5-18)17(20)24/h1,8-10H,4-7H2,2H3
InChIKeyZUFOBQZVVQWYGC-UHFFFAOYSA-N
MW342.33 g/mol
LogP1.62
Rot. Bonds2

About 1-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methylpyrrolidine-2,5-dione

1-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methylpyrrolidine-2,5-dione (PubChem CID 166942667) has the molecular formula C18H15FN2O4 and a molecular weight of 342.33 g/mol. Its IUPAC name is 1-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methylpyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methylpyrrolidine-2,5-dione
PubChem CID166942667
Molecular FormulaC18H15FN2O4
Molecular Weight342.33 g/mol
Exact Mass342.10
IUPAC Name1-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methylpyrrolidine-2,5-dione
SMILESC#CCN1C(=O)C2(CC2)Oc2cc(F)c(N3C(=O)CC(C)C3=O)cc21
InChIInChI=1S/C18H15FN2O4/c1-3-6-20-13-9-12(21-15(22)7-10(2)16(21)23)11(19)8-14(13)25-18(4-5-18)17(20)24/h1,8-10H,4-7H2,2H3
InChIKeyZUFOBQZVVQWYGC-UHFFFAOYSA-N
XLogP1.62
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 51.62
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 1-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methylpyrrolidine-2,5-dione?
The IUPAC name of 1-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methylpyrrolidine-2,5-dione (CID 166942667) is 1-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methylpyrrolidine-2,5-dione.
What is the SMILES notation for 1-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methylpyrrolidine-2,5-dione?
The canonical SMILES for 1-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methylpyrrolidine-2,5-dione is C#CCN1C(=O)C2(CC2)Oc2cc(F)c(N3C(=O)CC(C)C3=O)cc21.
What is the InChIKey of 1-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methylpyrrolidine-2,5-dione?
The InChIKey is ZUFOBQZVVQWYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O4/c1-3-6-20-13-9-12(21-15(22)7-10(2)16(21)23)11(19)8-14(13)25-18(4-5-18)17(20)24/h1,8-10H,4-7H2,2H3.
What are the key properties of 1-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methylpyrrolidine-2,5-dione?
1-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methylpyrrolidine-2,5-dione has a molecular weight of 342.33 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-fluoro-3-oxo-4-prop-2-ynylspiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-3-methylpyrrolidine-2,5-dione is sourced from PubChem (CID 166942667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).