3-[(5-iodofuran-2-yl)methylamino]azepan-2-one

C11H15IN2O2 — CID 43782035

IUPAC3-[(5-iodofuran-2-yl)methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1ccc(I)o1
InChIInChI=1S/C11H15IN2O2/c12-10-5-4-8(16-10)7-14-9-3-1-2-6-13-11(9)15/h4-5,9,14H,1-3,6-7H2,(H,13,15)
InChIKeyIBUJHELDZODSQS-UHFFFAOYSA-N
MW334.16 g/mol
LogP1.64
Rot. Bonds3

About 3-[(5-iodofuran-2-yl)methylamino]azepan-2-one

3-[(5-iodofuran-2-yl)methylamino]azepan-2-one (PubChem CID 43782035) has the molecular formula C11H15IN2O2 and a molecular weight of 334.16 g/mol. Its IUPAC name is 3-[(5-iodofuran-2-yl)methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[(5-iodofuran-2-yl)methylamino]azepan-2-one
PubChem CID43782035
Molecular FormulaC11H15IN2O2
Molecular Weight334.16 g/mol
Exact Mass334.02
IUPAC Name3-[(5-iodofuran-2-yl)methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1ccc(I)o1
InChIInChI=1S/C11H15IN2O2/c12-10-5-4-8(16-10)7-14-9-3-1-2-6-13-11(9)15/h4-5,9,14H,1-3,6-7H2,(H,13,15)
InChIKeyIBUJHELDZODSQS-UHFFFAOYSA-N
XLogP1.64
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.16
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[5-(difluoromethylsulfanylmethyl)furan-2-yl]methylamino]azepan-2-one
CID 43782024
(3S)-3-(benzylamino)azepan-2-one
CID 40582762
3-[(2-chloro-1-benzofuran-3-yl)methylamino]azepan-2-one
CID 82705335
3-(cyclopentylmethylamino)azepan-2-one
CID 43317226
3-[(2-aminophenyl)methylamino]piperidin-2-one
CID 66417485
3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one
CID 43782021
3-(pyridin-2-ylmethylamino)azepan-2-one
CID 43199271
4-[[(2-oxoazepan-3-yl)amino]methyl]benzonitrile
CID 43688015
3-[(2,3-dichlorophenyl)methylamino]piperidin-2-one
CID 62094465
3-(cyclobutylmethylamino)azepan-2-one
CID 43275345
3-[(7-methoxy-1-benzofuran-2-yl)methylamino]azepan-2-one;hydrochloride
CID 47045790
3-[(3,5-difluorophenyl)methylamino]azepan-2-one
CID 103613609

Frequently Asked Questions

What is the IUPAC name of 3-[(5-iodofuran-2-yl)methylamino]azepan-2-one?
The IUPAC name of 3-[(5-iodofuran-2-yl)methylamino]azepan-2-one (CID 43782035) is 3-[(5-iodofuran-2-yl)methylamino]azepan-2-one.
What is the SMILES notation for 3-[(5-iodofuran-2-yl)methylamino]azepan-2-one?
The canonical SMILES for 3-[(5-iodofuran-2-yl)methylamino]azepan-2-one is O=C1NCCCCC1NCc1ccc(I)o1.
What is the InChIKey of 3-[(5-iodofuran-2-yl)methylamino]azepan-2-one?
The InChIKey is IBUJHELDZODSQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O2/c12-10-5-4-8(16-10)7-14-9-3-1-2-6-13-11(9)15/h4-5,9,14H,1-3,6-7H2,(H,13,15).
What are the key properties of 3-[(5-iodofuran-2-yl)methylamino]azepan-2-one?
3-[(5-iodofuran-2-yl)methylamino]azepan-2-one has a molecular weight of 334.16 g/mol, XLogP of 1.64, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-iodofuran-2-yl)methylamino]azepan-2-one is sourced from PubChem (CID 43782035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).