1-[1-(3-hydroxybenzoyl)azepan-2-yl]propan-2-one

C16H21NO3 — CID 79553762

IUPAC1-[1-(3-hydroxybenzoyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C(=O)c1cccc(O)c1
InChIInChI=1S/C16H21NO3/c1-12(18)10-14-7-3-2-4-9-17(14)16(20)13-6-5-8-15(19)11-13/h5-6,8,11,14,19H,2-4,7,9-10H2,1H3
InChIKeyNBPXGFMATXAALD-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.76
Rot. Bonds3

About 1-[1-(3-hydroxybenzoyl)azepan-2-yl]propan-2-one

1-[1-(3-hydroxybenzoyl)azepan-2-yl]propan-2-one (PubChem CID 79553762) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 1-[1-(3-hydroxybenzoyl)azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(3-hydroxybenzoyl)azepan-2-yl]propan-2-one
PubChem CID79553762
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name1-[1-(3-hydroxybenzoyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C(=O)c1cccc(O)c1
InChIInChI=1S/C16H21NO3/c1-12(18)10-14-7-3-2-4-9-17(14)16(20)13-6-5-8-15(19)11-13/h5-6,8,11,14,19H,2-4,7,9-10H2,1H3
InChIKeyNBPXGFMATXAALD-UHFFFAOYSA-N
XLogP2.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(3-methylbenzoyl)piperidin-2-yl]propan-2-one
CID 79549536
(3-hydroxyphenyl)-[2-(methylaminomethyl)piperidin-1-yl]methanone
CID 63250409
1-[1-(2,6-dihydroxybenzoyl)azepan-2-yl]propan-2-one
CID 107688771
1-[1-(3,4-dimethylbenzoyl)piperidin-2-yl]propan-2-one
CID 79549380
1-[1-(naphthalene-2-carbonyl)pyrrolidin-2-yl]propan-2-one
CID 79538788
1-[1-(3-chloro-4-hydroxybenzoyl)piperidin-2-yl]propan-2-one
CID 79549622
(3-hydroxyphenyl)-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 113285249
1-[1-(pyridine-3-carbonyl)piperidin-2-yl]propan-2-one
CID 79548958
1-[1-(4-bromo-3-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79540685
1-[1-(4-ethylbenzoyl)azepan-2-yl]propan-2-one
CID 79540812
1-[1-(2-fluoro-6-hydroxybenzoyl)piperidin-2-yl]propan-2-one
CID 107014982
1-[1-(quinoxaline-6-carbonyl)pyrrolidin-2-yl]propan-2-one
CID 79538785

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-hydroxybenzoyl)azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-(3-hydroxybenzoyl)azepan-2-yl]propan-2-one (CID 79553762) is 1-[1-(3-hydroxybenzoyl)azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(3-hydroxybenzoyl)azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(3-hydroxybenzoyl)azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1C(=O)c1cccc(O)c1.
What is the InChIKey of 1-[1-(3-hydroxybenzoyl)azepan-2-yl]propan-2-one?
The InChIKey is NBPXGFMATXAALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(18)10-14-7-3-2-4-9-17(14)16(20)13-6-5-8-15(19)11-13/h5-6,8,11,14,19H,2-4,7,9-10H2,1H3.
What are the key properties of 1-[1-(3-hydroxybenzoyl)azepan-2-yl]propan-2-one?
1-[1-(3-hydroxybenzoyl)azepan-2-yl]propan-2-one has a molecular weight of 275.35 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-hydroxybenzoyl)azepan-2-yl]propan-2-one is sourced from PubChem (CID 79553762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).