3-[(2-chloro-1-benzofuran-3-yl)methylamino]azepan-2-one

C15H17ClN2O2 — CID 82705335

IUPAC3-[(2-chloro-1-benzofuran-3-yl)methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1c(Cl)oc2ccccc12
InChIInChI=1S/C15H17ClN2O2/c16-14-11(10-5-1-2-7-13(10)20-14)9-18-12-6-3-4-8-17-15(12)19/h1-2,5,7,12,18H,3-4,6,8-9H2,(H,17,19)
InChIKeyPFFJLWBEZALAAT-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.84
Rot. Bonds3

About 3-[(2-chloro-1-benzofuran-3-yl)methylamino]azepan-2-one

3-[(2-chloro-1-benzofuran-3-yl)methylamino]azepan-2-one (PubChem CID 82705335) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 3-[(2-chloro-1-benzofuran-3-yl)methylamino]azepan-2-one.

Molecular Properties

Compound Name3-[(2-chloro-1-benzofuran-3-yl)methylamino]azepan-2-one
PubChem CID82705335
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name3-[(2-chloro-1-benzofuran-3-yl)methylamino]azepan-2-one
SMILESO=C1NCCCCC1NCc1c(Cl)oc2ccccc12
InChIInChI=1S/C15H17ClN2O2/c16-14-11(10-5-1-2-7-13(10)20-14)9-18-12-6-3-4-8-17-15(12)19/h1-2,5,7,12,18H,3-4,6,8-9H2,(H,17,19)
InChIKeyPFFJLWBEZALAAT-UHFFFAOYSA-N
XLogP2.84
TPSA54.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-1-benzofuran-3-yl)methylamino]azepan-2-one?
The IUPAC name of 3-[(2-chloro-1-benzofuran-3-yl)methylamino]azepan-2-one (CID 82705335) is 3-[(2-chloro-1-benzofuran-3-yl)methylamino]azepan-2-one.
What is the SMILES notation for 3-[(2-chloro-1-benzofuran-3-yl)methylamino]azepan-2-one?
The canonical SMILES for 3-[(2-chloro-1-benzofuran-3-yl)methylamino]azepan-2-one is O=C1NCCCCC1NCc1c(Cl)oc2ccccc12.
What is the InChIKey of 3-[(2-chloro-1-benzofuran-3-yl)methylamino]azepan-2-one?
The InChIKey is PFFJLWBEZALAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c16-14-11(10-5-1-2-7-13(10)20-14)9-18-12-6-3-4-8-17-15(12)19/h1-2,5,7,12,18H,3-4,6,8-9H2,(H,17,19).
What are the key properties of 3-[(2-chloro-1-benzofuran-3-yl)methylamino]azepan-2-one?
3-[(2-chloro-1-benzofuran-3-yl)methylamino]azepan-2-one has a molecular weight of 292.77 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-1-benzofuran-3-yl)methylamino]azepan-2-one is sourced from PubChem (CID 82705335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).