4-(furan-2-ylmethyl)-1,4-diazocan-5-one

C11H16N2O2 — CID 117015329

IUPAC4-(furan-2-ylmethyl)-1,4-diazocan-5-one
SMILESO=C1CCCNCCN1Cc1ccco1
InChIInChI=1S/C11H16N2O2/c14-11-4-1-5-12-6-7-13(11)9-10-3-2-8-15-10/h2-3,8,12H,1,4-7,9H2
InChIKeyOHNHNXKXPMWTJG-UHFFFAOYSA-N
MW208.26 g/mol
LogP0.99
Rot. Bonds2

About 4-(furan-2-ylmethyl)-1,4-diazocan-5-one

4-(furan-2-ylmethyl)-1,4-diazocan-5-one (PubChem CID 117015329) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-1,4-diazocan-5-one.

Molecular Properties

Compound Name4-(furan-2-ylmethyl)-1,4-diazocan-5-one
PubChem CID117015329
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name4-(furan-2-ylmethyl)-1,4-diazocan-5-one
SMILESO=C1CCCNCCN1Cc1ccco1
InChIInChI=1S/C11H16N2O2/c14-11-4-1-5-12-6-7-13(11)9-10-3-2-8-15-10/h2-3,8,12H,1,4-7,9H2
InChIKeyOHNHNXKXPMWTJG-UHFFFAOYSA-N
XLogP0.99
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(furan-2-ylmethyl)-3-piperidin-4-ylimidazolidin-2-one
CID 82383025
7-(furan-2-ylmethyl)-2,3,4,8,9,9a-hexahydro-1H-pyrazino[1,2-c]pyrimidin-6-one
CID 117002090
1-(furan-2-ylmethyl)-5-oxo-N-[3-[(2-oxopiperidin-1-yl)methyl]phenyl]pyrrolidine-3-carboxamide
CID 49360567
1,1-bis(furan-2-ylmethyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 78890501
furan-2-ylmethyl 1,4-diazepane-1-carboxylate
CID 82287342
4-[(4-methylphenyl)methyl]-1,4-diazepan-5-one
CID 53409912
4-[(3-hydroxyphenyl)methyl]-1,4-diazepan-5-one
CID 115100485
3-ethyl-1-(furan-2-ylmethyl)-1,4-diazepane-2,5-dione
CID 64957599
1-(furan-2-ylmethyl)-2,3-dihydroindole
CID 14884168
2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)acetamide
CID 43162513
1-(furan-2-ylmethyl)-6-oxopiperidine-2-carboxylic acid
CID 117003684
1-(furan-2-ylmethyl)-5-hydroxy-1,3-diazinan-2-one
CID 83698973

Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-1,4-diazocan-5-one?
The IUPAC name of 4-(furan-2-ylmethyl)-1,4-diazocan-5-one (CID 117015329) is 4-(furan-2-ylmethyl)-1,4-diazocan-5-one.
What is the SMILES notation for 4-(furan-2-ylmethyl)-1,4-diazocan-5-one?
The canonical SMILES for 4-(furan-2-ylmethyl)-1,4-diazocan-5-one is O=C1CCCNCCN1Cc1ccco1.
What is the InChIKey of 4-(furan-2-ylmethyl)-1,4-diazocan-5-one?
The InChIKey is OHNHNXKXPMWTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c14-11-4-1-5-12-6-7-13(11)9-10-3-2-8-15-10/h2-3,8,12H,1,4-7,9H2.
What are the key properties of 4-(furan-2-ylmethyl)-1,4-diazocan-5-one?
4-(furan-2-ylmethyl)-1,4-diazocan-5-one has a molecular weight of 208.26 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyl)-1,4-diazocan-5-one is sourced from PubChem (CID 117015329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).