[6-(hydroxymethyl)-6-methyl-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone

C20H29NO4 — CID 166305136

IUPAC[6-(hydroxymethyl)-6-methyl-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCOCC(C)(CO)C3)CCCC2)cc1
InChIInChI=1S/C20H29NO4/c1-19(14-22)13-21(11-12-25-15-19)18(23)20(9-3-4-10-20)16-5-7-17(24-2)8-6-16/h5-8,22H,3-4,9-15H2,1-2H3
InChIKeyYPVWNZKHYHDEHZ-UHFFFAOYSA-N
MW347.46 g/mol
LogP2.36
Rot. Bonds4

About [6-(hydroxymethyl)-6-methyl-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone

[6-(hydroxymethyl)-6-methyl-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone (PubChem CID 166305136) has the molecular formula C20H29NO4 and a molecular weight of 347.46 g/mol. Its IUPAC name is [6-(hydroxymethyl)-6-methyl-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone.

Molecular Properties

Compound Name[6-(hydroxymethyl)-6-methyl-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
PubChem CID166305136
Molecular FormulaC20H29NO4
Molecular Weight347.46 g/mol
Exact Mass347.21
IUPAC Name[6-(hydroxymethyl)-6-methyl-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
SMILESCOc1ccc(C2(C(=O)N3CCOCC(C)(CO)C3)CCCC2)cc1
InChIInChI=1S/C20H29NO4/c1-19(14-22)13-21(11-12-25-15-19)18(23)20(9-3-4-10-20)16-5-7-17(24-2)8-6-16/h5-8,22H,3-4,9-15H2,1-2H3
InChIKeyYPVWNZKHYHDEHZ-UHFFFAOYSA-N
XLogP2.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(4R)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 95712054
[(3S,4S)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 91781820
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 56914468
(2R)-4-[1-(4-methoxyphenyl)cyclohexanecarbonyl]morpholine-2-carboxamide
CID 94370776
[(4R,5S)-4-hydroxy-7-azaspiro[4.5]decan-7-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone
CID 164695618
(3S,4S)-3-hydroxy-1-[1-(4-methoxyphenyl)cyclopentanecarbonyl]-4-propylpiperidine-4-carboxylic acid
CID 162628648
(3S,4S)-1-[1-(4-methoxyphenyl)cyclobutanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122112624
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[1-(3-methoxyphenyl)cyclopentyl]methanone
CID 120807295
N-ethyl-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 110487274
(5S)-7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 124979077
[1-(4-methoxyphenyl)cyclopropyl]-[8-(morpholin-4-ylmethyl)-5,5-dioxo-5λ6-thia-2-azaspiro[3.4]octan-2-yl]methanone
CID 146066618
7-[4-(4-methoxyphenyl)oxane-4-carbonyl]-3-phenyl-1-oxa-3,7-diazaspiro[4.4]nonan-2-one
CID 110149486

Frequently Asked Questions

What is the IUPAC name of [6-(hydroxymethyl)-6-methyl-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone?
The IUPAC name of [6-(hydroxymethyl)-6-methyl-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone (CID 166305136) is [6-(hydroxymethyl)-6-methyl-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone.
What is the SMILES notation for [6-(hydroxymethyl)-6-methyl-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone?
The canonical SMILES for [6-(hydroxymethyl)-6-methyl-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone is COc1ccc(C2(C(=O)N3CCOCC(C)(CO)C3)CCCC2)cc1.
What is the InChIKey of [6-(hydroxymethyl)-6-methyl-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone?
The InChIKey is YPVWNZKHYHDEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO4/c1-19(14-22)13-21(11-12-25-15-19)18(23)20(9-3-4-10-20)16-5-7-17(24-2)8-6-16/h5-8,22H,3-4,9-15H2,1-2H3.
What are the key properties of [6-(hydroxymethyl)-6-methyl-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone?
[6-(hydroxymethyl)-6-methyl-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone has a molecular weight of 347.46 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(hydroxymethyl)-6-methyl-1,4-oxazepan-4-yl]-[1-(4-methoxyphenyl)cyclopentyl]methanone is sourced from PubChem (CID 166305136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).