1-[3-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one

C21H25FN2O4 — CID 155991024

IUPAC1-[3-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one
SMILESO=C(CCn1ccccc1=O)N1CCCC(O)(COc2ccc(F)cc2)CC1
InChIInChI=1S/C21H25FN2O4/c22-17-5-7-18(8-6-17)28-16-21(27)10-3-13-24(15-11-21)20(26)9-14-23-12-2-1-4-19(23)25/h1-2,4-8,12,27H,3,9-11,13-16H2
InChIKeyVUVCPFJWPBYETI-UHFFFAOYSA-N
MW388.44 g/mol
LogP2.20
Rot. Bonds6

About 1-[3-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one

1-[3-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one (PubChem CID 155991024) has the molecular formula C21H25FN2O4 and a molecular weight of 388.44 g/mol. Its IUPAC name is 1-[3-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one.

Molecular Properties

Compound Name1-[3-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one
PubChem CID155991024
Molecular FormulaC21H25FN2O4
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name1-[3-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one
SMILESO=C(CCn1ccccc1=O)N1CCCC(O)(COc2ccc(F)cc2)CC1
InChIInChI=1S/C21H25FN2O4/c22-17-5-7-18(8-6-17)28-16-21(27)10-3-13-24(15-11-21)20(26)9-14-23-12-2-1-4-19(23)25/h1-2,4-8,12,27H,3,9-11,13-16H2
InChIKeyVUVCPFJWPBYETI-UHFFFAOYSA-N
XLogP2.20
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.44
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(4-fluorophenoxy)methyl]-3-hydroxypyrrolidin-1-yl]-1-pyrrolidin-1-ylethanone
CID 132649278
1-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-methoxypropan-1-one
CID 155990558
[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 155990699
(3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991718
1-[3-oxo-3-[4-(2-phenoxyethyl)piperazin-1-yl]propyl]pyridin-2-one
CID 78863276
1-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]-3-(5-methylpyrazol-1-yl)propan-1-one
CID 155991731
(2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone
CID 155991224
1-[3-(3-hydroxy-3-methylpyrrolidin-1-yl)-3-oxopropyl]pyridin-2-one
CID 103726896
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone
CID 155990787
[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone
CID 155991254
N-[(1-hydroxycyclobutyl)methyl]-3-(2-oxo-1-pyridinyl)propanamide
CID 111445552
1-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-2-(2-methyl-1,3-thiazol-4-yl)ethanone
CID 155990996

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one?
The IUPAC name of 1-[3-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one (CID 155991024) is 1-[3-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one.
What is the SMILES notation for 1-[3-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one?
The canonical SMILES for 1-[3-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one is O=C(CCn1ccccc1=O)N1CCCC(O)(COc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[3-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one?
The InChIKey is VUVCPFJWPBYETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4/c22-17-5-7-18(8-6-17)28-16-21(27)10-3-13-24(15-11-21)20(26)9-14-23-12-2-1-4-19(23)25/h1-2,4-8,12,27H,3,9-11,13-16H2.
What are the key properties of 1-[3-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one?
1-[3-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one has a molecular weight of 388.44 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-3-oxopropyl]pyridin-2-one is sourced from PubChem (CID 155991024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).