[6-hydroxy-4-(3-methylbut-2-enyl)-1,4-diazepan-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone

C16H24N2O4 — CID 74235668

IUPAC[6-hydroxy-4-(3-methylbut-2-enyl)-1,4-diazepan-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
SMILESCC(C)=CCN1CCN(C(=O)c2ccc(CO)o2)CC(O)C1
InChIInChI=1S/C16H24N2O4/c1-12(2)5-6-17-7-8-18(10-13(20)9-17)16(21)15-4-3-14(11-19)22-15/h3-5,13,19-20H,6-11H2,1-2H3
InChIKeyALXKIOFNYDLNEY-UHFFFAOYSA-N
MW308.38 g/mol
LogP0.86
Rot. Bonds4

About [6-hydroxy-4-(3-methylbut-2-enyl)-1,4-diazepan-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone

[6-hydroxy-4-(3-methylbut-2-enyl)-1,4-diazepan-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone (PubChem CID 74235668) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is [6-hydroxy-4-(3-methylbut-2-enyl)-1,4-diazepan-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[6-hydroxy-4-(3-methylbut-2-enyl)-1,4-diazepan-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
PubChem CID74235668
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name[6-hydroxy-4-(3-methylbut-2-enyl)-1,4-diazepan-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
SMILESCC(C)=CCN1CCN(C(=O)c2ccc(CO)o2)CC(O)C1
InChIInChI=1S/C16H24N2O4/c1-12(2)5-6-17-7-8-18(10-13(20)9-17)16(21)15-4-3-14(11-19)22-15/h3-5,13,19-20H,6-11H2,1-2H3
InChIKeyALXKIOFNYDLNEY-UHFFFAOYSA-N
XLogP0.86
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [6-hydroxy-4-(3-methylbut-2-enyl)-1,4-diazepan-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone with MolForge

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Related Compounds

[5-(diethylaminomethyl)furan-2-yl]-(3-hydroxyazetidin-1-yl)methanone
CID 63104937
(5-ethylfuran-2-yl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43427788
[4-(2-hydroxyethyl)piperazin-1-yl]-[5-(methylsulfanylmethyl)furan-2-yl]methanone
CID 43416265
[(3S)-3-hydroxypyrrolidin-1-yl]-[5-(pyrazol-1-ylmethyl)furan-2-yl]methanone
CID 79030798
[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-[5-(pyrrolidin-1-ylmethyl)furan-2-yl]methanone
CID 72850046
[(3S,4R)-3-(dimethylamino)-4-propylpyrrolidin-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 133138412
(3-aminopyrrolidin-1-yl)-(5-ethylfuran-2-yl)methanone
CID 79094746
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 95549246
2-[4-(5-ethylfuran-2-carbonyl)piperazin-1-yl]acetonitrile
CID 79001404
[5-[(4-hydroxypiperidin-1-yl)methyl]furan-2-yl]-piperidin-1-ylmethanone
CID 15675405
1-[1-[5-(hydroxymethyl)furan-2-carbonyl]piperidin-4-yl]pyrrolidin-2-one
CID 56879144
[3-(bromomethyl)pyrrolidin-1-yl]-(5-ethylfuran-2-yl)methanone
CID 80667487

Frequently Asked Questions

What is the IUPAC name of [6-hydroxy-4-(3-methylbut-2-enyl)-1,4-diazepan-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone?
The IUPAC name of [6-hydroxy-4-(3-methylbut-2-enyl)-1,4-diazepan-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone (CID 74235668) is [6-hydroxy-4-(3-methylbut-2-enyl)-1,4-diazepan-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone.
What is the SMILES notation for [6-hydroxy-4-(3-methylbut-2-enyl)-1,4-diazepan-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone?
The canonical SMILES for [6-hydroxy-4-(3-methylbut-2-enyl)-1,4-diazepan-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone is CC(C)=CCN1CCN(C(=O)c2ccc(CO)o2)CC(O)C1.
What is the InChIKey of [6-hydroxy-4-(3-methylbut-2-enyl)-1,4-diazepan-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone?
The InChIKey is ALXKIOFNYDLNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-12(2)5-6-17-7-8-18(10-13(20)9-17)16(21)15-4-3-14(11-19)22-15/h3-5,13,19-20H,6-11H2,1-2H3.
What are the key properties of [6-hydroxy-4-(3-methylbut-2-enyl)-1,4-diazepan-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone?
[6-hydroxy-4-(3-methylbut-2-enyl)-1,4-diazepan-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone has a molecular weight of 308.38 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-hydroxy-4-(3-methylbut-2-enyl)-1,4-diazepan-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone is sourced from PubChem (CID 74235668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).