5-(7-chloro-1-benzofuran-2-yl)-1-methyl-1,4-diazepane

C14H17ClN2O — CID 82667053

IUPAC5-(7-chloro-1-benzofuran-2-yl)-1-methyl-1,4-diazepane
SMILESCN1CCNC(c2cc3cccc(Cl)c3o2)CC1
InChIInChI=1S/C14H17ClN2O/c1-17-7-5-12(16-6-8-17)13-9-10-3-2-4-11(15)14(10)18-13/h2-4,9,12,16H,5-8H2,1H3
InChIKeyNIPMZKFFHBSWMV-UHFFFAOYSA-N
MW264.76 g/mol
LogP3.05
Rot. Bonds1

About 5-(7-chloro-1-benzofuran-2-yl)-1-methyl-1,4-diazepane

5-(7-chloro-1-benzofuran-2-yl)-1-methyl-1,4-diazepane (PubChem CID 82667053) has the molecular formula C14H17ClN2O and a molecular weight of 264.76 g/mol. Its IUPAC name is 5-(7-chloro-1-benzofuran-2-yl)-1-methyl-1,4-diazepane.

Molecular Properties

Compound Name5-(7-chloro-1-benzofuran-2-yl)-1-methyl-1,4-diazepane
PubChem CID82667053
Molecular FormulaC14H17ClN2O
Molecular Weight264.76 g/mol
Exact Mass264.10
IUPAC Name5-(7-chloro-1-benzofuran-2-yl)-1-methyl-1,4-diazepane
SMILESCN1CCNC(c2cc3cccc(Cl)c3o2)CC1
InChIInChI=1S/C14H17ClN2O/c1-17-7-5-12(16-6-8-17)13-9-10-3-2-4-11(15)14(10)18-13/h2-4,9,12,16H,5-8H2,1H3
InChIKeyNIPMZKFFHBSWMV-UHFFFAOYSA-N
XLogP3.05
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.76
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(7-chloro-1-benzofuran-2-yl)-1-methyl-1,4-diazepane?
The IUPAC name of 5-(7-chloro-1-benzofuran-2-yl)-1-methyl-1,4-diazepane (CID 82667053) is 5-(7-chloro-1-benzofuran-2-yl)-1-methyl-1,4-diazepane.
What is the SMILES notation for 5-(7-chloro-1-benzofuran-2-yl)-1-methyl-1,4-diazepane?
The canonical SMILES for 5-(7-chloro-1-benzofuran-2-yl)-1-methyl-1,4-diazepane is CN1CCNC(c2cc3cccc(Cl)c3o2)CC1.
What is the InChIKey of 5-(7-chloro-1-benzofuran-2-yl)-1-methyl-1,4-diazepane?
The InChIKey is NIPMZKFFHBSWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O/c1-17-7-5-12(16-6-8-17)13-9-10-3-2-4-11(15)14(10)18-13/h2-4,9,12,16H,5-8H2,1H3.
What are the key properties of 5-(7-chloro-1-benzofuran-2-yl)-1-methyl-1,4-diazepane?
5-(7-chloro-1-benzofuran-2-yl)-1-methyl-1,4-diazepane has a molecular weight of 264.76 g/mol, XLogP of 3.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-chloro-1-benzofuran-2-yl)-1-methyl-1,4-diazepane is sourced from PubChem (CID 82667053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).