1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone

C15H20FNO3 — CID 62974337

IUPAC1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone
SMILESCC(=O)c1cc(F)cc(CN2CCCOC(C)C2)c1O
InChIInChI=1S/C15H20FNO3/c1-10-8-17(4-3-5-20-10)9-12-6-13(16)7-14(11(2)18)15(12)19/h6-7,10,19H,3-5,8-9H2,1-2H3
InChIKeyQBMRYUVKNYFOQN-UHFFFAOYSA-N
MW281.33 g/mol
LogP2.34
Rot. Bonds3

About 1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone

1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone (PubChem CID 62974337) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is 1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone
PubChem CID62974337
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone
SMILESCC(=O)c1cc(F)cc(CN2CCCOC(C)C2)c1O
InChIInChI=1S/C15H20FNO3/c1-10-8-17(4-3-5-20-10)9-12-6-13(16)7-14(11(2)18)15(12)19/h6-7,10,19H,3-5,8-9H2,1-2H3
InChIKeyQBMRYUVKNYFOQN-UHFFFAOYSA-N
XLogP2.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

1-[3-[(5-ethyl-2-methylmorpholin-4-yl)methyl]-5-fluoro-2-hydroxyphenyl]ethanone
CID 61424395
1-[3-[(4-aminopiperidin-1-yl)methyl]-5-fluoro-2-hydroxyphenyl]ethanone
CID 62030724
5-fluoro-2-[(2-methylmorpholin-4-yl)methyl]benzoic acid
CID 55170973
4-bromo-2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 112553630
1-[5-fluoro-2-hydroxy-3-(piperazin-1-ylmethyl)phenyl]ethanone
CID 55028009
5-fluoro-N'-hydroxy-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]benzenecarboximidamide
CID 76994225
1-[3-[[4-(dimethylamino)piperidin-1-yl]methyl]-5-fluoro-2-hydroxyphenyl]ethanone
CID 43793182
4-fluoro-2-[(2-methylmorpholin-4-yl)methyl]phenol
CID 103947504
4-amino-2-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 62988425
2,6-dimethoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980019
2-methyl-6-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 112553631
3-fluoro-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
CID 112646142

Frequently Asked Questions

What is the IUPAC name of 1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone?
The IUPAC name of 1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone (CID 62974337) is 1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone.
What is the SMILES notation for 1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone?
The canonical SMILES for 1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone is CC(=O)c1cc(F)cc(CN2CCCOC(C)C2)c1O.
What is the InChIKey of 1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone?
The InChIKey is QBMRYUVKNYFOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-10-8-17(4-3-5-20-10)9-12-6-13(16)7-14(11(2)18)15(12)19/h6-7,10,19H,3-5,8-9H2,1-2H3.
What are the key properties of 1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone?
1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone has a molecular weight of 281.33 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-fluoro-2-hydroxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethanone is sourced from PubChem (CID 62974337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).