1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one

C16H20FNO3 — CID 107014985

IUPAC1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C(=O)c1ccc(F)cc1O
InChIInChI=1S/C16H20FNO3/c1-11(19)9-13-5-3-2-4-8-18(13)16(21)14-7-6-12(17)10-15(14)20/h6-7,10,13,20H,2-5,8-9H2,1H3
InChIKeyBUGICPUHUSQDST-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.90
Rot. Bonds3

About 1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one

1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one (PubChem CID 107014985) has the molecular formula C16H20FNO3 and a molecular weight of 293.34 g/mol. Its IUPAC name is 1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one
PubChem CID107014985
Molecular FormulaC16H20FNO3
Molecular Weight293.34 g/mol
Exact Mass293.14
IUPAC Name1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one
SMILESCC(=O)CC1CCCCCN1C(=O)c1ccc(F)cc1O
InChIInChI=1S/C16H20FNO3/c1-11(19)9-13-5-3-2-4-8-18(13)16(21)14-7-6-12(17)10-15(14)20/h6-7,10,13,20H,2-5,8-9H2,1H3
InChIKeyBUGICPUHUSQDST-UHFFFAOYSA-N
XLogP2.90
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(5-fluoro-2-methylbenzoyl)azepan-2-yl]propan-2-one
CID 79541273
[2-(aminomethyl)piperidin-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone
CID 107015808
(4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 107015758
(4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)piperidin-1-yl]methanone
CID 107015756
1-[1-(4-bromo-2-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79541551
1-[1-(5-chloro-2-fluorobenzoyl)azepan-2-yl]propan-2-one
CID 79540783
1-[1-(4-bromo-2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549165
methyl 2-[1-(5-fluoro-2-hydroxybenzoyl)piperidin-2-yl]acetate
CID 115299469
1-[1-(2-fluorobenzoyl)piperidin-2-yl]propan-2-one
CID 79549037
1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid
CID 107013626
1-[1-(2,6-dihydroxybenzoyl)azepan-2-yl]propan-2-one
CID 107688771
(4-fluoro-2-hydroxyphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103933013

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one?
The IUPAC name of 1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one (CID 107014985) is 1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one.
What is the SMILES notation for 1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one?
The canonical SMILES for 1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one is CC(=O)CC1CCCCCN1C(=O)c1ccc(F)cc1O.
What is the InChIKey of 1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one?
The InChIKey is BUGICPUHUSQDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3/c1-11(19)9-13-5-3-2-4-8-18(13)16(21)14-7-6-12(17)10-15(14)20/h6-7,10,13,20H,2-5,8-9H2,1H3.
What are the key properties of 1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one?
1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one has a molecular weight of 293.34 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one is sourced from PubChem (CID 107014985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).