(2-fluoro-4-methylphenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone

C15H20FNO3 — CID 56898651

IUPAC(2-fluoro-4-methylphenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCC(O)(CO)CC2)c(F)c1
InChIInChI=1S/C15H20FNO3/c1-11-3-4-12(13(16)9-11)14(19)17-7-2-5-15(20,10-18)6-8-17/h3-4,9,18,20H,2,5-8,10H2,1H3
InChIKeyFCINWTDGHYCKIV-UHFFFAOYSA-N
MW281.33 g/mol
LogP1.48
Rot. Bonds2

About (2-fluoro-4-methylphenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone

(2-fluoro-4-methylphenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone (PubChem CID 56898651) has the molecular formula C15H20FNO3 and a molecular weight of 281.33 g/mol. Its IUPAC name is (2-fluoro-4-methylphenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone.

Molecular Properties

Compound Name(2-fluoro-4-methylphenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
PubChem CID56898651
Molecular FormulaC15H20FNO3
Molecular Weight281.33 g/mol
Exact Mass281.14
IUPAC Name(2-fluoro-4-methylphenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCCC(O)(CO)CC2)c(F)c1
InChIInChI=1S/C15H20FNO3/c1-11-3-4-12(13(16)9-11)14(19)17-7-2-5-15(20,10-18)6-8-17/h3-4,9,18,20H,2,5-8,10H2,1H3
InChIKeyFCINWTDGHYCKIV-UHFFFAOYSA-N
XLogP1.48
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 1-(3-fluoro-4-methylbenzoyl)azepane-4-carboxylate
CID 46947992
1-[(4'-Fluoro-3-biphenylyl)carbonyl]-4-(hydroxymethyl)-4-azepanol
CID 56881953
3-{[4-Hydroxy-4-(hydroxymethyl)-1-azepanyl]carbonyl}benzonitrile
CID 56907666
(3R*,4R*)-4-ethyl-1-[(3'-fluorobiphenyl-4-yl)carbonyl]piperidine-3,4-diol
CID 70726268
(3R*,4R*)-1-[4-(azepan-1-ylmethyl)benzoyl]-4-ethylpiperidine-3,4-diol
CID 70752255
N-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]-2,5-difluoro-N-methylbenzamide
CID 110125144
N-[(1R,2R,3R)-2,3-dihydroxycyclopentyl]-2-fluoro-N-methylbenzamide
CID 118740101
(1-Benzoylpiperidin-3-yl)methanol
CID 3273574
(4-Hydroxypiperidin-1-yl)(4-methylphenyl)methanone
CID 28345205
1-(3-{[4-Hydroxy-4-(hydroxymethyl)-1-azepanyl]methyl}phenyl)ethanone
CID 56890181
1-(2-Chloro-4-fluorobenzoyl)-4-(hydroxymethyl)-4-azepanol
CID 56891390
(3S*,4S*)-1-(4-fluoro-3-methylbenzoyl)piperidine-3,4-diol
CID 56893838

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-4-methylphenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The IUPAC name of (2-fluoro-4-methylphenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone (CID 56898651) is (2-fluoro-4-methylphenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone.
What is the SMILES notation for (2-fluoro-4-methylphenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The canonical SMILES for (2-fluoro-4-methylphenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone is Cc1ccc(C(=O)N2CCCC(O)(CO)CC2)c(F)c1.
What is the InChIKey of (2-fluoro-4-methylphenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
The InChIKey is FCINWTDGHYCKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO3/c1-11-3-4-12(13(16)9-11)14(19)17-7-2-5-15(20,10-18)6-8-17/h3-4,9,18,20H,2,5-8,10H2,1H3.
What are the key properties of (2-fluoro-4-methylphenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone?
(2-fluoro-4-methylphenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone has a molecular weight of 281.33 g/mol, XLogP of 1.48, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-4-methylphenyl)-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone is sourced from PubChem (CID 56898651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).