1-[1-(2,6-dihydroxybenzoyl)azepan-2-yl]propan-2-one

C16H21NO4 — CID 107688771

IUPAC1-[1-(2,6-dihydroxybenzoyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C(=O)c1c(O)cccc1O
InChIInChI=1S/C16H21NO4/c1-11(18)10-12-6-3-2-4-9-17(12)16(21)15-13(19)7-5-8-14(15)20/h5,7-8,12,19-20H,2-4,6,9-10H2,1H3
InChIKeyOWSKTKFVOJNIPQ-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.46
Rot. Bonds3

About 1-[1-(2,6-dihydroxybenzoyl)azepan-2-yl]propan-2-one

1-[1-(2,6-dihydroxybenzoyl)azepan-2-yl]propan-2-one (PubChem CID 107688771) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[1-(2,6-dihydroxybenzoyl)azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(2,6-dihydroxybenzoyl)azepan-2-yl]propan-2-one
PubChem CID107688771
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[1-(2,6-dihydroxybenzoyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C(=O)c1c(O)cccc1O
InChIInChI=1S/C16H21NO4/c1-11(18)10-12-6-3-2-4-9-17(12)16(21)15-13(19)7-5-8-14(15)20/h5,7-8,12,19-20H,2-4,6,9-10H2,1H3
InChIKeyOWSKTKFVOJNIPQ-UHFFFAOYSA-N
XLogP2.46
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2-fluoro-6-hydroxybenzoyl)piperidin-2-yl]propan-2-one
CID 107014982
(2,6-dihydroxyphenyl)-(2-propylpiperidin-1-yl)methanone
CID 107689544
1-[1-(3-hydroxybenzoyl)azepan-2-yl]propan-2-one
CID 79553762
[2-(chloromethyl)piperidin-1-yl]-(2,6-dihydroxyphenyl)methanone
CID 107691011
1-[1-(3-methylbenzoyl)piperidin-2-yl]propan-2-one
CID 79549536
1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one
CID 107014985
1-[1-(4-ethylbenzoyl)azepan-2-yl]propan-2-one
CID 79540812
1-[1-(2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549037
1-[1-(3-chloro-4-hydroxybenzoyl)piperidin-2-yl]propan-2-one
CID 79549622
(2-fluoro-6-hydroxyphenyl)-(2-propylpiperidin-1-yl)methanone
CID 104918435
1-[1-(pyridine-3-carbonyl)piperidin-2-yl]propan-2-one
CID 79548958
1-[1-(3-bromopyridine-2-carbonyl)azepan-2-yl]propan-2-one
CID 107517573

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,6-dihydroxybenzoyl)azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-(2,6-dihydroxybenzoyl)azepan-2-yl]propan-2-one (CID 107688771) is 1-[1-(2,6-dihydroxybenzoyl)azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(2,6-dihydroxybenzoyl)azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(2,6-dihydroxybenzoyl)azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1C(=O)c1c(O)cccc1O.
What is the InChIKey of 1-[1-(2,6-dihydroxybenzoyl)azepan-2-yl]propan-2-one?
The InChIKey is OWSKTKFVOJNIPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(18)10-12-6-3-2-4-9-17(12)16(21)15-13(19)7-5-8-14(15)20/h5,7-8,12,19-20H,2-4,6,9-10H2,1H3.
What are the key properties of 1-[1-(2,6-dihydroxybenzoyl)azepan-2-yl]propan-2-one?
1-[1-(2,6-dihydroxybenzoyl)azepan-2-yl]propan-2-one has a molecular weight of 291.35 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2,6-dihydroxybenzoyl)azepan-2-yl]propan-2-one is sourced from PubChem (CID 107688771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).