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

C19H10BrFN2O4 — CID 11495656

IUPAC2-[4-(3-bromoprop-2-ynyl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione
SMILESO=C1COc2cc(F)c(N3C(=O)c4ccccc4C3=O)cc2N1CC#CBr
InChIInChI=1S/C19H10BrFN2O4/c20-6-3-7-22-15-9-14(13(21)8-16(15)27-10-17(22)24)23-18(25)11-4-1-2-5-12(11)19(23)26/h1-2,4-5,8-9H,7,10H2
InChIKeySCGIZBUYDZJANG-UHFFFAOYSA-N
MW429.20 g/mol
LogP2.71
Rot. Bonds2

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

2-[4-(3-bromoprop-2-ynyl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione (PubChem CID 11495656) has the molecular formula C19H10BrFN2O4 and a molecular weight of 429.20 g/mol. Its IUPAC name is 2-[4-(3-bromoprop-2-ynyl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(3-bromoprop-2-ynyl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione
PubChem CID11495656
Molecular FormulaC19H10BrFN2O4
Molecular Weight429.20 g/mol
Exact Mass427.98
IUPAC Name2-[4-(3-bromoprop-2-ynyl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione
SMILESO=C1COc2cc(F)c(N3C(=O)c4ccccc4C3=O)cc2N1CC#CBr
InChIInChI=1S/C19H10BrFN2O4/c20-6-3-7-22-15-9-14(13(21)8-16(15)27-10-17(22)24)23-18(25)11-4-1-2-5-12(11)19(23)26/h1-2,4-5,8-9H,7,10H2
InChIKeySCGIZBUYDZJANG-UHFFFAOYSA-N
XLogP2.71
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.20
LogP ≤ 52.71
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-(3-bromoprop-2-ynyl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione?
The IUPAC name of 2-[4-(3-bromoprop-2-ynyl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione (CID 11495656) is 2-[4-(3-bromoprop-2-ynyl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-(3-bromoprop-2-ynyl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-(3-bromoprop-2-ynyl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione is O=C1COc2cc(F)c(N3C(=O)c4ccccc4C3=O)cc2N1CC#CBr.
What is the InChIKey of 2-[4-(3-bromoprop-2-ynyl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione?
The InChIKey is SCGIZBUYDZJANG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10BrFN2O4/c20-6-3-7-22-15-9-14(13(21)8-16(15)27-10-17(22)24)23-18(25)11-4-1-2-5-12(11)19(23)26/h1-2,4-5,8-9H,7,10H2.
What are the key properties of 2-[4-(3-bromoprop-2-ynyl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione?
2-[4-(3-bromoprop-2-ynyl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione has a molecular weight of 429.20 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromoprop-2-ynyl)-7-fluoro-3-oxo-1,4-benzoxazin-6-yl]isoindole-1,3-dione is sourced from PubChem (CID 11495656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).