3-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4H-1,4-benzoxazine-6-carboxamide

C21H22N2O3 — CID 17449790

IUPAC3-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4H-1,4-benzoxazine-6-carboxamide
SMILESCC(NC(=O)c1ccc2c(c1)NC(=O)CO2)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H22N2O3/c1-13(15-7-6-14-4-2-3-5-16(14)10-15)22-21(25)17-8-9-19-18(11-17)23-20(24)12-26-19/h6-11,13H,2-5,12H2,1H3,(H,22,25)(H,23,24)
InChIKeyBPRNSAHWMJPAIE-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.39
Rot. Bonds3

About 3-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4H-1,4-benzoxazine-6-carboxamide

3-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4H-1,4-benzoxazine-6-carboxamide (PubChem CID 17449790) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 3-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4H-1,4-benzoxazine-6-carboxamide.

Molecular Properties

Compound Name3-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4H-1,4-benzoxazine-6-carboxamide
PubChem CID17449790
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name3-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4H-1,4-benzoxazine-6-carboxamide
SMILESCC(NC(=O)c1ccc2c(c1)NC(=O)CO2)c1ccc2c(c1)CCCC2
InChIInChI=1S/C21H22N2O3/c1-13(15-7-6-14-4-2-3-5-16(14)10-15)22-21(25)17-8-9-19-18(11-17)23-20(24)12-26-19/h6-11,13H,2-5,12H2,1H3,(H,22,25)(H,23,24)
InChIKeyBPRNSAHWMJPAIE-UHFFFAOYSA-N
XLogP3.39
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4H-1,4-benzoxazine-6-carboxamide with MolForge

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Related Compounds

3-oxo-N-[(1S)-1-phenylethyl]-4H-1,4-benzoxazine-6-carboxamide
CID 59802754
1-(2,3-dihydro-1H-inden-5-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 86987409
N-[1-(4-tert-butylphenyl)ethyl]-3-oxo-4H-1,4-benzoxazine-7-carboxamide
CID 134043362
N-(1-hydroxy-3-methylbutan-2-yl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 79252140
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 61499457
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 18114889
N-[1-(1,3-benzodioxol-5-yl)ethyl]-2-oxo-3,4-dihydro-1H-quinoline-6-carboxamide
CID 18143617
4-[3-oxo-3-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propyl]benzoic acid
CID 125150963
N-[(1R)-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-2H-benzotriazole-5-carboxamide
CID 25371184
2-(4-methylphenyl)-N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]acetamide
CID 43071969
N-[1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-methylbenzamide
CID 133191255

Frequently Asked Questions

What is the IUPAC name of 3-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4H-1,4-benzoxazine-6-carboxamide?
The IUPAC name of 3-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4H-1,4-benzoxazine-6-carboxamide (CID 17449790) is 3-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4H-1,4-benzoxazine-6-carboxamide.
What is the SMILES notation for 3-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4H-1,4-benzoxazine-6-carboxamide?
The canonical SMILES for 3-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4H-1,4-benzoxazine-6-carboxamide is CC(NC(=O)c1ccc2c(c1)NC(=O)CO2)c1ccc2c(c1)CCCC2.
What is the InChIKey of 3-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4H-1,4-benzoxazine-6-carboxamide?
The InChIKey is BPRNSAHWMJPAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-13(15-7-6-14-4-2-3-5-16(14)10-15)22-21(25)17-8-9-19-18(11-17)23-20(24)12-26-19/h6-11,13H,2-5,12H2,1H3,(H,22,25)(H,23,24).
What are the key properties of 3-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4H-1,4-benzoxazine-6-carboxamide?
3-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4H-1,4-benzoxazine-6-carboxamide has a molecular weight of 350.42 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]-4H-1,4-benzoxazine-6-carboxamide is sourced from PubChem (CID 17449790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).