6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-4H-1,4-benzoxazin-3-one

C16H18N2O2 — CID 43767737

IUPAC6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NCC3CC4C=CC3C4)cc2N1
InChIInChI=1S/C16H18N2O2/c19-16-9-20-15-4-3-13(7-14(15)18-16)17-8-12-6-10-1-2-11(12)5-10/h1-4,7,10-12,17H,5-6,8-9H2,(H,18,19)
InChIKeyLHELKWKLMKAPBD-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.64
Rot. Bonds3

About 6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-4H-1,4-benzoxazin-3-one

6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-4H-1,4-benzoxazin-3-one (PubChem CID 43767737) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-4H-1,4-benzoxazin-3-one
PubChem CID43767737
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(NCC3CC4C=CC3C4)cc2N1
InChIInChI=1S/C16H18N2O2/c19-16-9-20-15-4-3-13(7-14(15)18-16)17-8-12-6-10-1-2-11(12)5-10/h1-4,7,10-12,17H,5-6,8-9H2,(H,18,19)
InChIKeyLHELKWKLMKAPBD-UHFFFAOYSA-N
XLogP2.64
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 43767741
6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115207268
6-(oxan-4-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 62387189
6-(pyrrolidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115208592
6-(4-aminobutylamino)-4H-1,4-benzoxazin-3-one
CID 115201016
6-[(5-methylfuran-2-yl)methylamino]-4H-1,4-benzoxazin-3-one
CID 28651607
6-[(3,5-dichlorophenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 60789039
6-(2,3-dihydroxypropylamino)-4H-1,4-benzoxazin-3-one
CID 115121906
2-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)amino]propanenitrile
CID 115129016
6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 104860016
6-[(2-ethylphenyl)methylamino]-4H-1,4-benzoxazin-3-one
CID 62390858
1-N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-4-N,4-N-dimethylbenzene-1,4-diamine
CID 43778721

Frequently Asked Questions

What is the IUPAC name of 6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-4H-1,4-benzoxazin-3-one (CID 43767737) is 6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(NCC3CC4C=CC3C4)cc2N1.
What is the InChIKey of 6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-4H-1,4-benzoxazin-3-one?
The InChIKey is LHELKWKLMKAPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c19-16-9-20-15-4-3-13(7-14(15)18-16)17-8-12-6-10-1-2-11(12)5-10/h1-4,7,10-12,17H,5-6,8-9H2,(H,18,19).
What are the key properties of 6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-4H-1,4-benzoxazin-3-one?
6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-4H-1,4-benzoxazin-3-one has a molecular weight of 270.33 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43767737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).