6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-4H-1,4-benzoxazin-3-one

C17H15FN2O2 — CID 11659400

IUPAC6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(F)cc(N3CCc4ccccc4C3)cc2N1
InChIInChI=1S/C17H15FN2O2/c18-14-7-13(8-15-17(14)22-10-16(21)19-15)20-6-5-11-3-1-2-4-12(11)9-20/h1-4,7-8H,5-6,9-10H2,(H,19,21)
InChIKeyQYSCUVKYHRVIOK-UHFFFAOYSA-N
MW298.32 g/mol
LogP2.72
Rot. Bonds1

About 6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-4H-1,4-benzoxazin-3-one

6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 11659400) has the molecular formula C17H15FN2O2 and a molecular weight of 298.32 g/mol. Its IUPAC name is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID11659400
Molecular FormulaC17H15FN2O2
Molecular Weight298.32 g/mol
Exact Mass298.11
IUPAC Name6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(F)cc(N3CCc4ccccc4C3)cc2N1
InChIInChI=1S/C17H15FN2O2/c18-14-7-13(8-15-17(14)22-10-16(21)19-15)20-6-5-11-3-1-2-4-12(11)9-20/h1-4,7-8H,5-6,9-10H2,(H,19,21)
InChIKeyQYSCUVKYHRVIOK-UHFFFAOYSA-N
XLogP2.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.32
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-4H-1,4-benzoxazin-3-one (CID 11659400) is 6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-4H-1,4-benzoxazin-3-one is O=C1COc2c(F)cc(N3CCc4ccccc4C3)cc2N1.
What is the InChIKey of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is QYSCUVKYHRVIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O2/c18-14-7-13(8-15-17(14)22-10-16(21)19-15)20-6-5-11-3-1-2-4-12(11)9-20/h1-4,7-8H,5-6,9-10H2,(H,19,21).
What are the key properties of 6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-4H-1,4-benzoxazin-3-one?
6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 298.32 g/mol, XLogP of 2.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-1H-isoquinolin-2-yl)-8-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 11659400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).