3,4-dihydro-2H-chromen-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone

C16H21NO4 — CID 70753831

IUPAC3,4-dihydro-2H-chromen-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ccc2c(c1)CCCO2)N1CCOCC(CO)C1
InChIInChI=1S/C16H21NO4/c18-10-12-9-17(5-7-20-11-12)16(19)14-3-4-15-13(8-14)2-1-6-21-15/h3-4,8,12,18H,1-2,5-7,9-11H2
InChIKeyOVKNSWCXHLWRKX-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.09
Rot. Bonds2

About 3,4-dihydro-2H-chromen-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone

3,4-dihydro-2H-chromen-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone (PubChem CID 70753831) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3,4-dihydro-2H-chromen-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-2H-chromen-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
PubChem CID70753831
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3,4-dihydro-2H-chromen-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
SMILESO=C(c1ccc2c(c1)CCCO2)N1CCOCC(CO)C1
InChIInChI=1S/C16H21NO4/c18-10-12-9-17(5-7-20-11-12)16(19)14-3-4-15-13(8-14)2-1-6-21-15/h3-4,8,12,18H,1-2,5-7,9-11H2
InChIKeyOVKNSWCXHLWRKX-UHFFFAOYSA-N
XLogP1.09
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dihydro-1,4-benzodioxin-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
CID 70757190
1,3-benzodioxol-5-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
CID 70744758
3,4-dihydro-2H-chromen-6-yl(piperidin-1-yl)methanone
CID 110693318
3,4-dihydro-2H-chromen-6-yl-(4-hydroxypiperidin-1-yl)methanone
CID 82485167
2,3-dihydro-1,4-benzodioxin-6-yl-[(3S)-3-(hydroxymethyl)piperidin-1-yl]methanone
CID 86313906
2,3-dihydro-1,4-benzodioxin-6-yl-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55065217
1-(3,4-dihydro-2H-chromene-6-carbonyl)piperidine-4-carboxamide
CID 110693355
2,3-dihydro-1-benzofuran-5-yl(pyrrolidin-1-yl)methanone
CID 60739558
2,3-dihydro-1H-inden-5-yl-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422317
N-cyclopentyl-4-(3,4-dihydro-2H-chromene-6-carbonyl)piperazine-1-carboxamide
CID 110812686
2,3-dihydro-1H-inden-5-yl-[(3R,5S)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 133111199
3,4-dihydro-2H-chromen-6-yl-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]methanone
CID 126432495

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-2H-chromen-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone?
The IUPAC name of 3,4-dihydro-2H-chromen-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone (CID 70753831) is 3,4-dihydro-2H-chromen-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone.
What is the SMILES notation for 3,4-dihydro-2H-chromen-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone?
The canonical SMILES for 3,4-dihydro-2H-chromen-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone is O=C(c1ccc2c(c1)CCCO2)N1CCOCC(CO)C1.
What is the InChIKey of 3,4-dihydro-2H-chromen-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone?
The InChIKey is OVKNSWCXHLWRKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c18-10-12-9-17(5-7-20-11-12)16(19)14-3-4-15-13(8-14)2-1-6-21-15/h3-4,8,12,18H,1-2,5-7,9-11H2.
What are the key properties of 3,4-dihydro-2H-chromen-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone?
3,4-dihydro-2H-chromen-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone has a molecular weight of 291.35 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-2H-chromen-6-yl-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone is sourced from PubChem (CID 70753831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).