7-fluoro-1-[2-[2-(3-oxo-5-phenyl-1H-2-benzofuran-1-yl)ethylamino]ethyl]quinolin-2-one

C27H23FN2O3 — CID 86288632

IUPAC7-fluoro-1-[2-[2-(3-oxo-5-phenyl-1H-2-benzofuran-1-yl)ethylamino]ethyl]quinolin-2-one
SMILESO=C1OC(CCNCCn2c(=O)ccc3ccc(F)cc32)c2ccc(-c3ccccc3)cc21
InChIInChI=1S/C27H23FN2O3/c28-21-9-6-19-8-11-26(31)30(24(19)17-21)15-14-29-13-12-25-22-10-7-20(16-23(22)27(32)33-25)18-4-2-1-3-5-18/h1-11,16-17,25,29H,12-15H2
InChIKeyHQBFYDXZPAXOSD-UHFFFAOYSA-N
MW442.49 g/mol
LogP4.70
Rot. Bonds7

About 7-fluoro-1-[2-[2-(3-oxo-5-phenyl-1H-2-benzofuran-1-yl)ethylamino]ethyl]quinolin-2-one

7-fluoro-1-[2-[2-(3-oxo-5-phenyl-1H-2-benzofuran-1-yl)ethylamino]ethyl]quinolin-2-one (PubChem CID 86288632) has the molecular formula C27H23FN2O3 and a molecular weight of 442.49 g/mol. Its IUPAC name is 7-fluoro-1-[2-[2-(3-oxo-5-phenyl-1H-2-benzofuran-1-yl)ethylamino]ethyl]quinolin-2-one.

Molecular Properties

Compound Name7-fluoro-1-[2-[2-(3-oxo-5-phenyl-1H-2-benzofuran-1-yl)ethylamino]ethyl]quinolin-2-one
PubChem CID86288632
Molecular FormulaC27H23FN2O3
Molecular Weight442.49 g/mol
Exact Mass442.17
IUPAC Name7-fluoro-1-[2-[2-(3-oxo-5-phenyl-1H-2-benzofuran-1-yl)ethylamino]ethyl]quinolin-2-one
SMILESO=C1OC(CCNCCn2c(=O)ccc3ccc(F)cc32)c2ccc(-c3ccccc3)cc21
InChIInChI=1S/C27H23FN2O3/c28-21-9-6-19-8-11-26(31)30(24(19)17-21)15-14-29-13-12-25-22-10-7-20(16-23(22)27(32)33-25)18-4-2-1-3-5-18/h1-11,16-17,25,29H,12-15H2
InChIKeyHQBFYDXZPAXOSD-UHFFFAOYSA-N
XLogP4.70
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-fluoro-1-[2-[2-(3-oxo-5-phenyl-1H-2-benzofuran-1-yl)ethylamino]ethyl]quinolin-2-one?
The IUPAC name of 7-fluoro-1-[2-[2-(3-oxo-5-phenyl-1H-2-benzofuran-1-yl)ethylamino]ethyl]quinolin-2-one (CID 86288632) is 7-fluoro-1-[2-[2-(3-oxo-5-phenyl-1H-2-benzofuran-1-yl)ethylamino]ethyl]quinolin-2-one.
What is the SMILES notation for 7-fluoro-1-[2-[2-(3-oxo-5-phenyl-1H-2-benzofuran-1-yl)ethylamino]ethyl]quinolin-2-one?
The canonical SMILES for 7-fluoro-1-[2-[2-(3-oxo-5-phenyl-1H-2-benzofuran-1-yl)ethylamino]ethyl]quinolin-2-one is O=C1OC(CCNCCn2c(=O)ccc3ccc(F)cc32)c2ccc(-c3ccccc3)cc21.
What is the InChIKey of 7-fluoro-1-[2-[2-(3-oxo-5-phenyl-1H-2-benzofuran-1-yl)ethylamino]ethyl]quinolin-2-one?
The InChIKey is HQBFYDXZPAXOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O3/c28-21-9-6-19-8-11-26(31)30(24(19)17-21)15-14-29-13-12-25-22-10-7-20(16-23(22)27(32)33-25)18-4-2-1-3-5-18/h1-11,16-17,25,29H,12-15H2.
What are the key properties of 7-fluoro-1-[2-[2-(3-oxo-5-phenyl-1H-2-benzofuran-1-yl)ethylamino]ethyl]quinolin-2-one?
7-fluoro-1-[2-[2-(3-oxo-5-phenyl-1H-2-benzofuran-1-yl)ethylamino]ethyl]quinolin-2-one has a molecular weight of 442.49 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-1-[2-[2-(3-oxo-5-phenyl-1H-2-benzofuran-1-yl)ethylamino]ethyl]quinolin-2-one is sourced from PubChem (CID 86288632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).