2-(azepan-1-yl)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one

C17H24N2O2 — CID 82260692

IUPAC2-(azepan-1-yl)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one
SMILESCC(C(=O)c1ccc2c(c1)NCCO2)N1CCCCCC1
InChIInChI=1S/C17H24N2O2/c1-13(19-9-4-2-3-5-10-19)17(20)14-6-7-16-15(12-14)18-8-11-21-16/h6-7,12-13,18H,2-5,8-11H2,1H3
InChIKeyYYDFINZQOYKOFO-UHFFFAOYSA-N
MW288.39 g/mol
LogP2.94
Rot. Bonds3

About 2-(azepan-1-yl)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one

2-(azepan-1-yl)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one (PubChem CID 82260692) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 2-(azepan-1-yl)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one.

Molecular Properties

Compound Name2-(azepan-1-yl)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one
PubChem CID82260692
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name2-(azepan-1-yl)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one
SMILESCC(C(=O)c1ccc2c(c1)NCCO2)N1CCCCCC1
InChIInChI=1S/C17H24N2O2/c1-13(19-9-4-2-3-5-10-19)17(20)14-6-7-16-15(12-14)18-8-11-21-16/h6-7,12-13,18H,2-5,8-11H2,1H3
InChIKeyYYDFINZQOYKOFO-UHFFFAOYSA-N
XLogP2.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylpropan-1-one
CID 82260924
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-pyrrolidin-1-ylethanone
CID 82050767
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-[(1-hydroxy-2-methylpropan-2-yl)amino]propan-1-one
CID 82261274
2-[[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-1-oxobutan-2-yl]amino]acetic acid
CID 82261282
2-[cyclohexyl(methyl)amino]-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82260674
1-naphthalen-2-yl-2-piperidin-1-ylpropan-1-one;hydrochloride
CID 2845131
1-[1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-2-yl]piperidine-3-carboxylic acid
CID 82260777
2-(diethylamino)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)ethanone
CID 82050770
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-propylsulfanylethanone
CID 82050777
1-(2-methyl-2,3-dihydro-1H-indol-5-yl)-2-piperidin-1-ylpropan-1-one
CID 82256463
1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-morpholin-4-ylpropan-1-one
CID 82050758
2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 51167641

Frequently Asked Questions

What is the IUPAC name of 2-(azepan-1-yl)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one?
The IUPAC name of 2-(azepan-1-yl)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one (CID 82260692) is 2-(azepan-1-yl)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one.
What is the SMILES notation for 2-(azepan-1-yl)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one?
The canonical SMILES for 2-(azepan-1-yl)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one is CC(C(=O)c1ccc2c(c1)NCCO2)N1CCCCCC1.
What is the InChIKey of 2-(azepan-1-yl)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one?
The InChIKey is YYDFINZQOYKOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-13(19-9-4-2-3-5-10-19)17(20)14-6-7-16-15(12-14)18-8-11-21-16/h6-7,12-13,18H,2-5,8-11H2,1H3.
What are the key properties of 2-(azepan-1-yl)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one?
2-(azepan-1-yl)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one has a molecular weight of 288.39 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azepan-1-yl)-1-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)propan-1-one is sourced from PubChem (CID 82260692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).