2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-5-methylisoindole-1,3-dione

C21H15FN2O4 — CID 11516404

IUPAC2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-5-methylisoindole-1,3-dione
SMILESC#CCN1C(=O)C(C)Oc2cc(F)c(N3C(=O)c4ccc(C)cc4C3=O)cc21
InChIInChI=1S/C21H15FN2O4/c1-4-7-23-17-10-16(15(22)9-18(17)28-12(3)19(23)25)24-20(26)13-6-5-11(2)8-14(13)21(24)27/h1,5-6,8-10,12H,7H2,2-3H3
InChIKeyYGGFBJKJOQHWKO-UHFFFAOYSA-N
MW378.36 g/mol
LogP2.68
Rot. Bonds2

About 2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-5-methylisoindole-1,3-dione

2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-5-methylisoindole-1,3-dione (PubChem CID 11516404) has the molecular formula C21H15FN2O4 and a molecular weight of 378.36 g/mol. Its IUPAC name is 2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-5-methylisoindole-1,3-dione.

Molecular Properties

Compound Name2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-5-methylisoindole-1,3-dione
PubChem CID11516404
Molecular FormulaC21H15FN2O4
Molecular Weight378.36 g/mol
Exact Mass378.10
IUPAC Name2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-5-methylisoindole-1,3-dione
SMILESC#CCN1C(=O)C(C)Oc2cc(F)c(N3C(=O)c4ccc(C)cc4C3=O)cc21
InChIInChI=1S/C21H15FN2O4/c1-4-7-23-17-10-16(15(22)9-18(17)28-12(3)19(23)25)24-20(26)13-6-5-11(2)8-14(13)21(24)27/h1,5-6,8-10,12H,7H2,2-3H3
InChIKeyYGGFBJKJOQHWKO-UHFFFAOYSA-N
XLogP2.68
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.36
LogP ≤ 52.68
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-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-5-methylisoindole-1,3-dione?
The IUPAC name of 2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-5-methylisoindole-1,3-dione (CID 11516404) is 2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-5-methylisoindole-1,3-dione.
What is the SMILES notation for 2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-5-methylisoindole-1,3-dione?
The canonical SMILES for 2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-5-methylisoindole-1,3-dione is C#CCN1C(=O)C(C)Oc2cc(F)c(N3C(=O)c4ccc(C)cc4C3=O)cc21.
What is the InChIKey of 2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-5-methylisoindole-1,3-dione?
The InChIKey is YGGFBJKJOQHWKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN2O4/c1-4-7-23-17-10-16(15(22)9-18(17)28-12(3)19(23)25)24-20(26)13-6-5-11(2)8-14(13)21(24)27/h1,5-6,8-10,12H,7H2,2-3H3.
What are the key properties of 2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-5-methylisoindole-1,3-dione?
2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-5-methylisoindole-1,3-dione has a molecular weight of 378.36 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-2-methyl-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)-5-methylisoindole-1,3-dione is sourced from PubChem (CID 11516404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).