2-(4-but-2-ynyl-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5-fluoroisoindole-1,3-dione;ethane

C24H20F2N2O4 — CID 142521702

IUPAC2-(4-but-2-ynyl-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5-fluoroisoindole-1,3-dione;ethane
SMILESCC.CC#CCN1C(=O)C2(CC2)Oc2cc(F)c(N3C(=O)c4ccc(F)cc4C3=O)cc21
InChIInChI=1S/C22H14F2N2O4.C2H6/c1-2-3-8-25-17-11-16(15(24)10-18(17)30-22(6-7-22)21(25)29)26-19(27)13-5-4-12(23)9-14(13)20(26)28;1-2/h4-5,9-11H,6-8H2,1H3;1-2H3
InChIKeyNHYLOABURKWCJI-UHFFFAOYSA-N
MW438.43 g/mol
LogP4.07
Rot. Bonds2

About 2-(4-but-2-ynyl-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5-fluoroisoindole-1,3-dione;ethane

2-(4-but-2-ynyl-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5-fluoroisoindole-1,3-dione;ethane (PubChem CID 142521702) has the molecular formula C24H20F2N2O4 and a molecular weight of 438.43 g/mol. Its IUPAC name is 2-(4-but-2-ynyl-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5-fluoroisoindole-1,3-dione;ethane.

Molecular Properties

Compound Name2-(4-but-2-ynyl-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5-fluoroisoindole-1,3-dione;ethane
PubChem CID142521702
Molecular FormulaC24H20F2N2O4
Molecular Weight438.43 g/mol
Exact Mass438.14
IUPAC Name2-(4-but-2-ynyl-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5-fluoroisoindole-1,3-dione;ethane
SMILESCC.CC#CCN1C(=O)C2(CC2)Oc2cc(F)c(N3C(=O)c4ccc(F)cc4C3=O)cc21
InChIInChI=1S/C22H14F2N2O4.C2H6/c1-2-3-8-25-17-11-16(15(24)10-18(17)30-22(6-7-22)21(25)29)26-19(27)13-5-4-12(23)9-14(13)20(26)28;1-2/h4-5,9-11H,6-8H2,1H3;1-2H3
InChIKeyNHYLOABURKWCJI-UHFFFAOYSA-N
XLogP4.07
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 54.07
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-(4-but-2-ynyl-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5-fluoroisoindole-1,3-dione;ethane?
The IUPAC name of 2-(4-but-2-ynyl-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5-fluoroisoindole-1,3-dione;ethane (CID 142521702) is 2-(4-but-2-ynyl-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5-fluoroisoindole-1,3-dione;ethane.
What is the SMILES notation for 2-(4-but-2-ynyl-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5-fluoroisoindole-1,3-dione;ethane?
The canonical SMILES for 2-(4-but-2-ynyl-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5-fluoroisoindole-1,3-dione;ethane is CC.CC#CCN1C(=O)C2(CC2)Oc2cc(F)c(N3C(=O)c4ccc(F)cc4C3=O)cc21.
What is the InChIKey of 2-(4-but-2-ynyl-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5-fluoroisoindole-1,3-dione;ethane?
The InChIKey is NHYLOABURKWCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14F2N2O4.C2H6/c1-2-3-8-25-17-11-16(15(24)10-18(17)30-22(6-7-22)21(25)29)26-19(27)13-5-4-12(23)9-14(13)20(26)28;1-2/h4-5,9-11H,6-8H2,1H3;1-2H3.
What are the key properties of 2-(4-but-2-ynyl-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5-fluoroisoindole-1,3-dione;ethane?
2-(4-but-2-ynyl-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5-fluoroisoindole-1,3-dione;ethane has a molecular weight of 438.43 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-but-2-ynyl-7-fluoro-3-oxospiro[1,4-benzoxazine-2,1'-cyclopropane]-6-yl)-5-fluoroisoindole-1,3-dione;ethane is sourced from PubChem (CID 142521702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).