6-[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]-4H-1,4-benzoxazin-3-one

C19H19N2O3+ — CID 8876671

IUPAC6-[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)C[n+]3ccc4c(c3)CCCC4)cc2N1
InChIInChI=1S/C19H18N2O3/c22-17(11-21-8-7-13-3-1-2-4-15(13)10-21)14-5-6-18-16(9-14)20-19(23)12-24-18/h5-10H,1-4,11-12H2/p+1
InChIKeyQSSSPHYWQAABGN-UHFFFAOYSA-O
MW323.37 g/mol
LogP2.07
Rot. Bonds3

About 6-[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]-4H-1,4-benzoxazin-3-one

6-[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]-4H-1,4-benzoxazin-3-one (PubChem CID 8876671) has the molecular formula C19H19N2O3+ and a molecular weight of 323.37 g/mol. Its IUPAC name is 6-[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]-4H-1,4-benzoxazin-3-one
PubChem CID8876671
Molecular FormulaC19H19N2O3+
Molecular Weight323.37 g/mol
Exact Mass323.14
IUPAC Name6-[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)C[n+]3ccc4c(c3)CCCC4)cc2N1
InChIInChI=1S/C19H18N2O3/c22-17(11-21-8-7-13-3-1-2-4-15(13)10-21)14-5-6-18-16(9-14)20-19(23)12-24-18/h5-10H,1-4,11-12H2/p+1
InChIKeyQSSSPHYWQAABGN-UHFFFAOYSA-O
XLogP2.07
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-[2-[4-[(4-nitrophenyl)methyl]pyridin-1-ium-1-yl]acetyl]-4H-1,4-benzoxazin-3-one
CID 2396640
6-(2-aminoacetyl)-4H-1,4-benzoxazin-3-one
CID 68979581
6-(3-bromopropanoyl)-4H-1,4-benzoxazin-3-one
CID 82136356
6-(2-cyclobutylacetyl)-4H-1,4-benzoxazin-3-one
CID 103162383
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
6-(4-aminobutanoyl)-4H-1,4-benzoxazin-3-one
CID 82339476
6-(4,4-dimethylpentanoyl)-4H-1,4-benzoxazin-3-one
CID 114212567
4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanenitrile
CID 116862102
N-(4-fluorophenyl)-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide
CID 23408144
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
1-(3-oxo-4H-1,4-benzoxazin-6-yl)-4-piperidin-1-ylbutane-1,4-dione
CID 110344918
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(2-oxoazepan-1-yl)acetate
CID 7796783

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]-4H-1,4-benzoxazin-3-one (CID 8876671) is 6-[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)C[n+]3ccc4c(c3)CCCC4)cc2N1.
What is the InChIKey of 6-[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is QSSSPHYWQAABGN-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H18N2O3/c22-17(11-21-8-7-13-3-1-2-4-15(13)10-21)14-5-6-18-16(9-14)20-19(23)12-24-18/h5-10H,1-4,11-12H2/p+1.
What are the key properties of 6-[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]-4H-1,4-benzoxazin-3-one?
6-[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 323.37 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5,6,7,8-tetrahydroisoquinolin-2-ium-2-yl)acetyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 8876671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).