1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

C16H22N2O2 — CID 110754927

IUPAC1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESO=C(CN1CCOc2ccccc21)N1CCCCCC1
InChIInChI=1S/C16H22N2O2/c19-16(17-9-5-1-2-6-10-17)13-18-11-12-20-15-8-4-3-7-14(15)18/h3-4,7-8H,1-2,5-6,9-13H2
InChIKeyXJVDHJDSNMPDNK-UHFFFAOYSA-N
MW274.36 g/mol
LogP2.29
Rot. Bonds2

About 1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 110754927) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID110754927
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESO=C(CN1CCOc2ccccc21)N1CCCCCC1
InChIInChI=1S/C16H22N2O2/c19-16(17-9-5-1-2-6-10-17)13-18-11-12-20-15-8-4-3-7-14(15)18/h3-4,7-8H,1-2,5-6,9-13H2
InChIKeyXJVDHJDSNMPDNK-UHFFFAOYSA-N
XLogP2.29
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)-1-piperidin-1-ylethanone
CID 82345450
2-(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-1-piperidin-1-ylethanone
CID 114337628
4-(2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
CID 119134717
1-(4-phenylpiperazin-1-yl)-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40790479
2-(2,3-dihydropyrido[4,3-b][1,4]oxazin-4-yl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 118225627
2-(2,3-dihydro-1,4-benzoxazin-4-yl)-N-(pyridin-4-ylmethyl)acetamide
CID 110754905
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,3-dihydro-1,4-benzoxazin-4-yl)propan-1-one
CID 155282412
(2S)-2-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 1455485
1-morpholin-4-yl-2-(1,2,3,4-tetrahydro-1,5-benzodiazepin-5-yl)ethanone
CID 64851994
5-(2-morpholin-4-yl-2-oxoethyl)-2,3-dihydro-1,5-benzoxazepin-4-one
CID 18105390
4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-[(2S)-2-(piperidine-1-carbonyl)-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 39991485

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 110754927) is 1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is O=C(CN1CCOc2ccccc21)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is XJVDHJDSNMPDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c19-16(17-9-5-1-2-6-10-17)13-18-11-12-20-15-8-4-3-7-14(15)18/h3-4,7-8H,1-2,5-6,9-13H2.
What are the key properties of 1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 274.36 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 110754927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).