4-[[3-(5-methylfuran-2-yl)phenyl]methyl]-1,4-oxazepan-6-ol

C17H21NO3 — CID 70788847

IUPAC4-[[3-(5-methylfuran-2-yl)phenyl]methyl]-1,4-oxazepan-6-ol
SMILESCc1ccc(-c2cccc(CN3CCOCC(O)C3)c2)o1
InChIInChI=1S/C17H21NO3/c1-13-5-6-17(21-13)15-4-2-3-14(9-15)10-18-7-8-20-12-16(19)11-18/h2-6,9,16,19H,7-8,10-12H2,1H3
InChIKeyMYLSPJCRBZYGAW-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.45
Rot. Bonds3

About 4-[[3-(5-methylfuran-2-yl)phenyl]methyl]-1,4-oxazepan-6-ol

4-[[3-(5-methylfuran-2-yl)phenyl]methyl]-1,4-oxazepan-6-ol (PubChem CID 70788847) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[[3-(5-methylfuran-2-yl)phenyl]methyl]-1,4-oxazepan-6-ol.

Molecular Properties

Compound Name4-[[3-(5-methylfuran-2-yl)phenyl]methyl]-1,4-oxazepan-6-ol
PubChem CID70788847
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name4-[[3-(5-methylfuran-2-yl)phenyl]methyl]-1,4-oxazepan-6-ol
SMILESCc1ccc(-c2cccc(CN3CCOCC(O)C3)c2)o1
InChIInChI=1S/C17H21NO3/c1-13-5-6-17(21-13)15-4-2-3-14(9-15)10-18-7-8-20-12-16(19)11-18/h2-6,9,16,19H,7-8,10-12H2,1H3
InChIKeyMYLSPJCRBZYGAW-UHFFFAOYSA-N
XLogP2.45
TPSA45.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[3-(5-methylfuran-2-yl)phenyl]methyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
CID 131897295
5-[3-(morpholin-4-ylmethyl)phenyl]furan-2-carboxylic acid
CID 56716837
(3R,4R)-1-[[3-(5-methylfuran-2-yl)phenyl]methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
CID 134714581
(4S)-1-methyl-8-[[3-(5-methylfuran-2-yl)phenyl]methyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97192045
N-[(3S,4R)-4-(5-methylfuran-2-yl)-1-[[3-(5-methylfuran-2-yl)phenyl]methyl]pyrrolidin-3-yl]acetamide
CID 72919150
2-methyl-4-[[4-[[3-(5-methylfuran-2-yl)phenyl]methyl]piperazin-1-yl]methyl]-1,3-thiazole
CID 77088274
8-[[3-(5-methylfuran-2-yl)phenyl]methyl]-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 74232415
(6R)-1-benzyl-4-(2-morpholin-4-ylethyl)-1,4-diazepan-6-ol
CID 97435614
3-[3-(morpholin-4-ylmethyl)phenyl]phenol
CID 39755731
1-[(5-methylfuran-2-yl)methyl]piperidin-3-ol
CID 62022683
1-[(3-methylphenyl)methyl]piperidin-3-ol
CID 23792038
(6R)-4-(pyridin-2-ylmethyl)-1,4-oxazepan-6-ol
CID 75367760

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(5-methylfuran-2-yl)phenyl]methyl]-1,4-oxazepan-6-ol?
The IUPAC name of 4-[[3-(5-methylfuran-2-yl)phenyl]methyl]-1,4-oxazepan-6-ol (CID 70788847) is 4-[[3-(5-methylfuran-2-yl)phenyl]methyl]-1,4-oxazepan-6-ol.
What is the SMILES notation for 4-[[3-(5-methylfuran-2-yl)phenyl]methyl]-1,4-oxazepan-6-ol?
The canonical SMILES for 4-[[3-(5-methylfuran-2-yl)phenyl]methyl]-1,4-oxazepan-6-ol is Cc1ccc(-c2cccc(CN3CCOCC(O)C3)c2)o1.
What is the InChIKey of 4-[[3-(5-methylfuran-2-yl)phenyl]methyl]-1,4-oxazepan-6-ol?
The InChIKey is MYLSPJCRBZYGAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-13-5-6-17(21-13)15-4-2-3-14(9-15)10-18-7-8-20-12-16(19)11-18/h2-6,9,16,19H,7-8,10-12H2,1H3.
What are the key properties of 4-[[3-(5-methylfuran-2-yl)phenyl]methyl]-1,4-oxazepan-6-ol?
4-[[3-(5-methylfuran-2-yl)phenyl]methyl]-1,4-oxazepan-6-ol has a molecular weight of 287.36 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(5-methylfuran-2-yl)phenyl]methyl]-1,4-oxazepan-6-ol is sourced from PubChem (CID 70788847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).