(3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone

C21H24FNO3 — CID 155991713

IUPAC(3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCC(O)(COc3ccccc3)CC2)cc1F
InChIInChI=1S/C21H24FNO3/c1-16-8-9-17(14-19(16)22)20(24)23-12-5-10-21(25,11-13-23)15-26-18-6-3-2-4-7-18/h2-4,6-9,14,25H,5,10-13,15H2,1H3
InChIKeyHCALTJQQOIIEAC-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.57
Rot. Bonds4

About (3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone

(3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone (PubChem CID 155991713) has the molecular formula C21H24FNO3 and a molecular weight of 357.43 g/mol. Its IUPAC name is (3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
PubChem CID155991713
Molecular FormulaC21H24FNO3
Molecular Weight357.43 g/mol
Exact Mass357.17
IUPAC Name(3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCC(O)(COc3ccccc3)CC2)cc1F
InChIInChI=1S/C21H24FNO3/c1-16-8-9-17(14-19(16)22)20(24)23-12-5-10-21(25,11-13-23)15-26-18-6-3-2-4-7-18/h2-4,6-9,14,25H,5,10-13,15H2,1H3
InChIKeyHCALTJQQOIIEAC-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

(3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991718
(4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991710
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 155991711
[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]-(3-methylphenyl)methanone
CID 155991254
(1-ethylpyrazol-4-yl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155990844
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone
CID 155990898
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 155990807
(3-fluorophenyl)-[3-hydroxy-3-(phenoxymethyl)pyrrolidin-1-yl]methanone
CID 132649138
[4-[(3,4-dimethylphenoxy)methyl]-4-hydroxypiperidin-1-yl]-(4-methoxyphenyl)methanone
CID 155991838
N-[4-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepane-1-carbonyl]-2-pyridinyl]acetamide
CID 155991080
(2,5-difluorophenyl)-[4-[(4-fluorophenoxy)methyl]-4-hydroxyazepan-1-yl]methanone
CID 155991224
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone
CID 155990787

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
The IUPAC name of (3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone (CID 155991713) is (3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone is Cc1ccc(C(=O)N2CCCC(O)(COc3ccccc3)CC2)cc1F.
What is the InChIKey of (3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
The InChIKey is HCALTJQQOIIEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO3/c1-16-8-9-17(14-19(16)22)20(24)23-12-5-10-21(25,11-13-23)15-26-18-6-3-2-4-7-18/h2-4,6-9,14,25H,5,10-13,15H2,1H3.
What are the key properties of (3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone?
(3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]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 (3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 155991713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).