1-[6-hydroxy-4-[2-[(4-methylphenoxy)methyl]furan-3-carbonyl]-1,4-diazepan-1-yl]ethanone

C20H24N2O5 — CID 118769800

IUPAC1-[6-hydroxy-4-[2-[(4-methylphenoxy)methyl]furan-3-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccoc2COc2ccc(C)cc2)CC(O)C1
InChIInChI=1S/C20H24N2O5/c1-14-3-5-17(6-4-14)27-13-19-18(7-10-26-19)20(25)22-9-8-21(15(2)23)11-16(24)12-22/h3-7,10,16,24H,8-9,11-13H2,1-2H3
InChIKeyPLQYASMTNMDIJK-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.83
Rot. Bonds4

About 1-[6-hydroxy-4-[2-[(4-methylphenoxy)methyl]furan-3-carbonyl]-1,4-diazepan-1-yl]ethanone

1-[6-hydroxy-4-[2-[(4-methylphenoxy)methyl]furan-3-carbonyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 118769800) has the molecular formula C20H24N2O5 and a molecular weight of 372.42 g/mol. Its IUPAC name is 1-[6-hydroxy-4-[2-[(4-methylphenoxy)methyl]furan-3-carbonyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-hydroxy-4-[2-[(4-methylphenoxy)methyl]furan-3-carbonyl]-1,4-diazepan-1-yl]ethanone
PubChem CID118769800
Molecular FormulaC20H24N2O5
Molecular Weight372.42 g/mol
Exact Mass372.17
IUPAC Name1-[6-hydroxy-4-[2-[(4-methylphenoxy)methyl]furan-3-carbonyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)c2ccoc2COc2ccc(C)cc2)CC(O)C1
InChIInChI=1S/C20H24N2O5/c1-14-3-5-17(6-4-14)27-13-19-18(7-10-26-19)20(25)22-9-8-21(15(2)23)11-16(24)12-22/h3-7,10,16,24H,8-9,11-13H2,1-2H3
InChIKeyPLQYASMTNMDIJK-UHFFFAOYSA-N
XLogP1.83
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[6-hydroxy-4-[2-[(4-methylphenoxy)methyl]furan-3-carbonyl]-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[(6R)-6-hydroxy-4-[2-[(4-methylphenoxy)methyl]furan-3-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 125157280
[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-[2-[(4-methylphenoxy)methyl]furan-3-yl]methanone
CID 56918960
(3-hydroxyazetidin-1-yl)-(2-methylfuran-3-yl)methanone
CID 63105467
2-[(4-acetylphenoxy)methyl]furan-3-carboxylic acid
CID 43419529
1-[6-hydroxy-4-[5-(methoxymethyl)thiophene-2-carbonyl]-1,4-diazepan-1-yl]ethanone
CID 74241719
N-(4-methoxyphenyl)-2-[(4-methylphenoxy)methyl]furan-3-carboxamide
CID 6492523
[(3R)-3-hydroxypyrrolidin-1-yl]-[2-(phenoxymethyl)phenyl]methanone
CID 111561150
2-[(4-carboxyphenoxy)methyl]furan-3-carboxylic acid
CID 823830
[(3R,5R)-3,5-dihydroxypiperidin-1-yl]-[5-methyl-4-[(4-methylphenoxy)methyl]furan-2-yl]methanone
CID 163317511
2-[(4-methylphenoxy)methyl]-N-[(1S,5R,6S)-2-oxabicyclo[3.2.0]heptan-6-yl]furan-3-carboxamide
CID 91789422
2-[(4-propylphenoxy)methyl]furan-3-carboxylic acid
CID 62550489
2-[3-(4-hydroxy-3-methylpiperidine-1-carbonyl)furan-2-yl]acetic acid
CID 114217888

Frequently Asked Questions

What is the IUPAC name of 1-[6-hydroxy-4-[2-[(4-methylphenoxy)methyl]furan-3-carbonyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[6-hydroxy-4-[2-[(4-methylphenoxy)methyl]furan-3-carbonyl]-1,4-diazepan-1-yl]ethanone (CID 118769800) is 1-[6-hydroxy-4-[2-[(4-methylphenoxy)methyl]furan-3-carbonyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[6-hydroxy-4-[2-[(4-methylphenoxy)methyl]furan-3-carbonyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[6-hydroxy-4-[2-[(4-methylphenoxy)methyl]furan-3-carbonyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCN(C(=O)c2ccoc2COc2ccc(C)cc2)CC(O)C1.
What is the InChIKey of 1-[6-hydroxy-4-[2-[(4-methylphenoxy)methyl]furan-3-carbonyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is PLQYASMTNMDIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5/c1-14-3-5-17(6-4-14)27-13-19-18(7-10-26-19)20(25)22-9-8-21(15(2)23)11-16(24)12-22/h3-7,10,16,24H,8-9,11-13H2,1-2H3.
What are the key properties of 1-[6-hydroxy-4-[2-[(4-methylphenoxy)methyl]furan-3-carbonyl]-1,4-diazepan-1-yl]ethanone?
1-[6-hydroxy-4-[2-[(4-methylphenoxy)methyl]furan-3-carbonyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 372.42 g/mol, XLogP of 1.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-hydroxy-4-[2-[(4-methylphenoxy)methyl]furan-3-carbonyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 118769800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).