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

C17H20N2O2 — CID 43767741

IUPAC6-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-4H-1,4-benzoxazin-3-one
SMILESCC(Nc1ccc2c(c1)NC(=O)CO2)C1CC2C=CC1C2
InChIInChI=1S/C17H20N2O2/c1-10(14-7-11-2-3-12(14)6-11)18-13-4-5-16-15(8-13)19-17(20)9-21-16/h2-5,8,10-12,14,18H,6-7,9H2,1H3,(H,19,20)
InChIKeyBLKAVIQQGCOSNE-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.03
Rot. Bonds3

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

6-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-4H-1,4-benzoxazin-3-one (PubChem CID 43767741) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 6-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-4H-1,4-benzoxazin-3-one
PubChem CID43767741
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name6-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-4H-1,4-benzoxazin-3-one
SMILESCC(Nc1ccc2c(c1)NC(=O)CO2)C1CC2C=CC1C2
InChIInChI=1S/C17H20N2O2/c1-10(14-7-11-2-3-12(14)6-11)18-13-4-5-16-15(8-13)19-17(20)9-21-16/h2-5,8,10-12,14,18H,6-7,9H2,1H3,(H,19,20)
InChIKeyBLKAVIQQGCOSNE-UHFFFAOYSA-N
XLogP3.03
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.03
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'}

Analyze 6-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-(1-cyclohexylethylamino)-4H-1,4-benzoxazin-3-one
CID 43767738
6-(2-bicyclo[2.2.1]hept-5-enylmethylamino)-4H-1,4-benzoxazin-3-one
CID 43767737
6-[1-(4-fluorophenyl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 43181500
6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 103930958
6-[(3-methylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 104860016
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-fluoroaniline
CID 43762976
6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43129967
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-3-propan-2-ylaniline
CID 43768990
6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115207268
6-[(3-hydroxy-2,2-dimethylcyclobutyl)amino]-4H-1,4-benzoxazin-3-one
CID 112633272
6-[1-(5-chlorothiophen-3-yl)ethylamino]-4H-1,4-benzoxazin-3-one
CID 102976793
N-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]-4-methoxyaniline
CID 43766014

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-4H-1,4-benzoxazin-3-one (CID 43767741) is 6-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-4H-1,4-benzoxazin-3-one is CC(Nc1ccc2c(c1)NC(=O)CO2)C1CC2C=CC1C2.
What is the InChIKey of 6-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-4H-1,4-benzoxazin-3-one?
The InChIKey is BLKAVIQQGCOSNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-10(14-7-11-2-3-12(14)6-11)18-13-4-5-16-15(8-13)19-17(20)9-21-16/h2-5,8,10-12,14,18H,6-7,9H2,1H3,(H,19,20).
What are the key properties of 6-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-4H-1,4-benzoxazin-3-one?
6-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-4H-1,4-benzoxazin-3-one has a molecular weight of 284.36 g/mol, XLogP of 3.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-bicyclo[2.2.1]hept-5-enyl)ethylamino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 43767741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).