5-fluoro-6-[(2-oxo-4aH-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one

C18H13FN2O3 — CID 172637361

IUPAC5-fluoro-6-[(2-oxo-4aH-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CC3=CC4C=CC=CC4=NC3=O)c(F)c2N1
InChIInChI=1S/C18H13FN2O3/c19-16-11(5-6-14-17(16)21-15(22)9-24-14)8-12-7-10-3-1-2-4-13(10)20-18(12)23/h1-7,10H,8-9H2,(H,21,22)
InChIKeyYSCBNRMUURURHI-UHFFFAOYSA-N
MW324.31 g/mol
LogP2.35
Rot. Bonds2

About 5-fluoro-6-[(2-oxo-4aH-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one

5-fluoro-6-[(2-oxo-4aH-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 172637361) has the molecular formula C18H13FN2O3 and a molecular weight of 324.31 g/mol. Its IUPAC name is 5-fluoro-6-[(2-oxo-4aH-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name5-fluoro-6-[(2-oxo-4aH-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID172637361
Molecular FormulaC18H13FN2O3
Molecular Weight324.31 g/mol
Exact Mass324.09
IUPAC Name5-fluoro-6-[(2-oxo-4aH-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(CC3=CC4C=CC=CC4=NC3=O)c(F)c2N1
InChIInChI=1S/C18H13FN2O3/c19-16-11(5-6-14-17(16)21-15(22)9-24-14)8-12-7-10-3-1-2-4-13(10)20-18(12)23/h1-7,10H,8-9H2,(H,21,22)
InChIKeyYSCBNRMUURURHI-UHFFFAOYSA-N
XLogP2.35
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[(2-oxo-4aH-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 5-fluoro-6-[(2-oxo-4aH-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one (CID 172637361) is 5-fluoro-6-[(2-oxo-4aH-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 5-fluoro-6-[(2-oxo-4aH-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 5-fluoro-6-[(2-oxo-4aH-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(CC3=CC4C=CC=CC4=NC3=O)c(F)c2N1.
What is the InChIKey of 5-fluoro-6-[(2-oxo-4aH-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is YSCBNRMUURURHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O3/c19-16-11(5-6-14-17(16)21-15(22)9-24-14)8-12-7-10-3-1-2-4-13(10)20-18(12)23/h1-7,10H,8-9H2,(H,21,22).
What are the key properties of 5-fluoro-6-[(2-oxo-4aH-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one?
5-fluoro-6-[(2-oxo-4aH-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 324.31 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[(2-oxo-4aH-quinolin-3-yl)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 172637361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).