1-[2-(4-fluorophenoxy)ethyl]-5-(3-hydroxypiperidin-1-yl)azepan-2-one

C19H27FN2O3 — CID 45184997

IUPAC1-[2-(4-fluorophenoxy)ethyl]-5-(3-hydroxypiperidin-1-yl)azepan-2-one
SMILESO=C1CCC(N2CCCC(O)C2)CCN1CCOc1ccc(F)cc1
InChIInChI=1S/C19H27FN2O3/c20-15-3-6-18(7-4-15)25-13-12-21-11-9-16(5-8-19(21)24)22-10-1-2-17(23)14-22/h3-4,6-7,16-17,23H,1-2,5,8-14H2
InChIKeyCHIZAJRLCVAVBV-UHFFFAOYSA-N
MW350.43 g/mol
LogP2.04
Rot. Bonds5

About 1-[2-(4-fluorophenoxy)ethyl]-5-(3-hydroxypiperidin-1-yl)azepan-2-one

1-[2-(4-fluorophenoxy)ethyl]-5-(3-hydroxypiperidin-1-yl)azepan-2-one (PubChem CID 45184997) has the molecular formula C19H27FN2O3 and a molecular weight of 350.43 g/mol. Its IUPAC name is 1-[2-(4-fluorophenoxy)ethyl]-5-(3-hydroxypiperidin-1-yl)azepan-2-one.

Molecular Properties

Compound Name1-[2-(4-fluorophenoxy)ethyl]-5-(3-hydroxypiperidin-1-yl)azepan-2-one
PubChem CID45184997
Molecular FormulaC19H27FN2O3
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Name1-[2-(4-fluorophenoxy)ethyl]-5-(3-hydroxypiperidin-1-yl)azepan-2-one
SMILESO=C1CCC(N2CCCC(O)C2)CCN1CCOc1ccc(F)cc1
InChIInChI=1S/C19H27FN2O3/c20-15-3-6-18(7-4-15)25-13-12-21-11-9-16(5-8-19(21)24)22-10-1-2-17(23)14-22/h3-4,6-7,16-17,23H,1-2,5,8-14H2
InChIKeyCHIZAJRLCVAVBV-UHFFFAOYSA-N
XLogP2.04
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-cyclopentyl-4-[2-(4-fluorophenoxy)ethyl]-1,4-diazepan-5-one
CID 42463040
4-[2-(4-fluorophenoxy)ethyl]-1,4-oxazepan-5-one
CID 72940136
5-(3-oxo-4-phenylpiperazin-1-yl)-1-(2-phenoxyethyl)azepan-2-one
CID 126463940
1-[2-(4-bromophenoxy)ethyl]piperidin-3-ol
CID 60644915
(3S)-1-[2-(4-propoxyphenoxy)ethyl]piperidin-3-ol
CID 107225998
(1S,5R)-9-[3-(4-fluorophenoxy)propyl]-9-azabicyclo[3.3.1]nonan-3-ol
CID 162632275
N-[(3R,4R)-4-hydroxy-1-(1-methylpiperidin-4-yl)azepan-3-yl]-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 45360401
4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzoate
CID 7438087
4-[2-(2-oxopyrrolidin-1-yl)ethoxy]benzohydrazide
CID 55213254
4-(4-fluorophenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]butan-1-one
CID 79031097
(5aS,9aR)-7-[2-(4-fluorophenoxy)ethyl]-1-methyl-3,4,5,5a,6,8,9,9a-octahydropyrido[4,3-b]azepin-2-one
CID 110123059
1-[(3,4-difluorophenyl)methyl]-5-pyrrolidin-1-ylazepan-2-one
CID 126467604

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-5-(3-hydroxypiperidin-1-yl)azepan-2-one?
The IUPAC name of 1-[2-(4-fluorophenoxy)ethyl]-5-(3-hydroxypiperidin-1-yl)azepan-2-one (CID 45184997) is 1-[2-(4-fluorophenoxy)ethyl]-5-(3-hydroxypiperidin-1-yl)azepan-2-one.
What is the SMILES notation for 1-[2-(4-fluorophenoxy)ethyl]-5-(3-hydroxypiperidin-1-yl)azepan-2-one?
The canonical SMILES for 1-[2-(4-fluorophenoxy)ethyl]-5-(3-hydroxypiperidin-1-yl)azepan-2-one is O=C1CCC(N2CCCC(O)C2)CCN1CCOc1ccc(F)cc1.
What is the InChIKey of 1-[2-(4-fluorophenoxy)ethyl]-5-(3-hydroxypiperidin-1-yl)azepan-2-one?
The InChIKey is CHIZAJRLCVAVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O3/c20-15-3-6-18(7-4-15)25-13-12-21-11-9-16(5-8-19(21)24)22-10-1-2-17(23)14-22/h3-4,6-7,16-17,23H,1-2,5,8-14H2.
What are the key properties of 1-[2-(4-fluorophenoxy)ethyl]-5-(3-hydroxypiperidin-1-yl)azepan-2-one?
1-[2-(4-fluorophenoxy)ethyl]-5-(3-hydroxypiperidin-1-yl)azepan-2-one has a molecular weight of 350.43 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenoxy)ethyl]-5-(3-hydroxypiperidin-1-yl)azepan-2-one is sourced from PubChem (CID 45184997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).