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

C19H10F2N2O4 — CID 11530755

IUPAC5-fluoro-2-(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)c4ccc(F)cc4C3=O)cc21
InChIInChI=1S/C19H10F2N2O4/c1-2-5-22-15-8-14(13(21)7-16(15)27-9-17(22)24)23-18(25)11-4-3-10(20)6-12(11)19(23)26/h1,3-4,6-8H,5,9H2
InChIKeyKOHVLABWTPHRFF-UHFFFAOYSA-N
MW368.30 g/mol
LogP2.12
Rot. Bonds2

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

5-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione (PubChem CID 11530755) has the molecular formula C19H10F2N2O4 and a molecular weight of 368.30 g/mol. Its IUPAC name is 5-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione
PubChem CID11530755
Molecular FormulaC19H10F2N2O4
Molecular Weight368.30 g/mol
Exact Mass368.06
IUPAC Name5-fluoro-2-(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)c4ccc(F)cc4C3=O)cc21
InChIInChI=1S/C19H10F2N2O4/c1-2-5-22-15-8-14(13(21)7-16(15)27-9-17(22)24)23-18(25)11-4-3-10(20)6-12(11)19(23)26/h1,3-4,6-8H,5,9H2
InChIKeyKOHVLABWTPHRFF-UHFFFAOYSA-N
XLogP2.12
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 52.12
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 5-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione?
The IUPAC name of 5-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione (CID 11530755) is 5-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione?
The canonical SMILES for 5-fluoro-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)c4ccc(F)cc4C3=O)cc21.
What is the InChIKey of 5-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione?
The InChIKey is KOHVLABWTPHRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F2N2O4/c1-2-5-22-15-8-14(13(21)7-16(15)27-9-17(22)24)23-18(25)11-4-3-10(20)6-12(11)19(23)26/h1,3-4,6-8H,5,9H2.
What are the key properties of 5-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione?
5-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione has a molecular weight of 368.30 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(7-fluoro-3-oxo-4-prop-2-ynyl-1,4-benzoxazin-6-yl)isoindole-1,3-dione is sourced from PubChem (CID 11530755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).