[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone

C21H24FNO3 — CID 155991254

IUPAC[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCC(O)(COc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H24FNO3/c1-16-4-2-5-17(14-16)20(24)23-12-3-10-21(25,11-13-23)15-26-19-8-6-18(22)7-9-19/h2,4-9,14,25H,3,10-13,15H2,1H3
InChIKeyJXXSPGXAJBDCOU-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.57
Rot. Bonds4

About [4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone

[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone (PubChem CID 155991254) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is [4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone
PubChem CID155991254
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone
SMILESCc1cccc(C(=O)N2CCCC(O)(COc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H24FNO3/c1-16-4-2-5-17(14-16)20(24)23-12-3-10-21(25,11-13-23)15-26-19-8-6-18(22)7-9-19/h2,4-9,14,25H,3,10-13,15H2,1H3
InChIKeyJXXSPGXAJBDCOU-UHFFFAOYSA-N
XLogP3.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide
CID 155991080
(3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991718
(3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991713
(2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone
CID 155991224
(1-ethylpyrazol-4-yl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone
CID 155990843
[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 155990699
(3-fluorophenyl)-[3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]methanone
CID 132649138
[3-(4-fluorophenyl)phenyl]-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95707324
[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-[3-(methoxymethyl)phenyl]methanone
CID 155991344
[3-methoxy-3-(phenoxymethyl)piperidin-1-yl]-(3-methylphenyl)methanone
CID 155992013
1-[3-[(4-fluorophenoxy)methyl]-3-hydroxypiperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 155991746
2-[2-[(4-fluorophenoxy)methyl]-4-(3-methylbenzoyl)morpholin-2-yl]acetamide
CID 132765746

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone?
The IUPAC name of [4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone (CID 155991254) is [4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone.
What is the SMILES notation for [4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone?
The canonical SMILES for [4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone is Cc1cccc(C(=O)N2CCCC(O)(COc3ccc(F)cc3)CC2)c1.
What is the InChIKey of [4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone?
The InChIKey is JXXSPGXAJBDCOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-16-4-2-5-17(14-16)20(24)23-12-3-10-21(25,11-13-23)15-26-19-8-6-18(22)7-9-19/h2,4-9,14,25H,3,10-13,15H2,1H3.
What are the key properties of [4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone?
[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone has a molecular weight of 357.43 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone is sourced from PubChem (CID 155991254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).