(4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone

C16H22FNO3 — CID 107015758

IUPAC(4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
SMILESCC(O)CC1CCCCCN1C(=O)c1ccc(F)cc1O
InChIInChI=1S/C16H22FNO3/c1-11(19)9-13-5-3-2-4-8-18(13)16(21)14-7-6-12(17)10-15(14)20/h6-7,10-11,13,19-20H,2-5,8-9H2,1H3
InChIKeyKLKMWVVOWIOXJA-UHFFFAOYSA-N
MW295.35 g/mol
LogP2.69
Rot. Bonds3

About (4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone

(4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone (PubChem CID 107015758) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is (4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
PubChem CID107015758
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name(4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
SMILESCC(O)CC1CCCCCN1C(=O)c1ccc(F)cc1O
InChIInChI=1S/C16H22FNO3/c1-11(19)9-13-5-3-2-4-8-18(13)16(21)14-7-6-12(17)10-15(14)20/h6-7,10-11,13,19-20H,2-5,8-9H2,1H3
InChIKeyKLKMWVVOWIOXJA-UHFFFAOYSA-N
XLogP2.69
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)piperidin-1-yl]methanone
CID 107015756
(2,4-difluorophenyl)-[2-(2-hydroxypropyl)piperidin-1-yl]methanone
CID 79549414
(5-fluoro-2-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 79540818
[2-(aminomethyl)piperidin-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone
CID 107015808
1-[1-(4-fluoro-2-hydroxybenzoyl)azepan-2-yl]propan-2-one
CID 107014985
(3,5-dihydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 107704806
1-(4-fluoro-2-hydroxybenzoyl)azepane-2-carboxylic acid
CID 107013626
(2-chlorofuran-3-yl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 112748131
(4-fluoro-2-hydroxyphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103933013
(4-fluoro-3-methylphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone
CID 79539952
(2-fluoro-5-methylphenyl)-[2-(2-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 79546955
(1-hydroxynaphthalen-2-yl)-[2-(2-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 111696077

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone?
The IUPAC name of (4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone (CID 107015758) is (4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone.
What is the SMILES notation for (4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone?
The canonical SMILES for (4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone is CC(O)CC1CCCCCN1C(=O)c1ccc(F)cc1O.
What is the InChIKey of (4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone?
The InChIKey is KLKMWVVOWIOXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-11(19)9-13-5-3-2-4-8-18(13)16(21)14-7-6-12(17)10-15(14)20/h6-7,10-11,13,19-20H,2-5,8-9H2,1H3.
What are the key properties of (4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone?
(4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone has a molecular weight of 295.35 g/mol, XLogP of 2.69, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-hydroxyphenyl)-[2-(2-hydroxypropyl)azepan-1-yl]methanone is sourced from PubChem (CID 107015758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).