1-[(7-chloro-1-benzofuran-2-yl)methyl]azepane

C15H18ClNO — CID 117182733

IUPAC1-[(7-chloro-1-benzofuran-2-yl)methyl]azepane
SMILESClc1cccc2cc(CN3CCCCCC3)oc12
InChIInChI=1S/C15H18ClNO/c16-14-7-5-6-12-10-13(18-15(12)14)11-17-8-3-1-2-4-9-17/h5-7,10H,1-4,8-9,11H2
InChIKeyDNFMNRVFDCRFQP-UHFFFAOYSA-N
MW263.77 g/mol
LogP4.46
Rot. Bonds2

About 1-[(7-chloro-1-benzofuran-2-yl)methyl]azepane

1-[(7-chloro-1-benzofuran-2-yl)methyl]azepane (PubChem CID 117182733) has the molecular formula C15H18ClNO and a molecular weight of 263.77 g/mol. Its IUPAC name is 1-[(7-chloro-1-benzofuran-2-yl)methyl]azepane.

Molecular Properties

Compound Name1-[(7-chloro-1-benzofuran-2-yl)methyl]azepane
PubChem CID117182733
Molecular FormulaC15H18ClNO
Molecular Weight263.77 g/mol
Exact Mass263.11
IUPAC Name1-[(7-chloro-1-benzofuran-2-yl)methyl]azepane
SMILESClc1cccc2cc(CN3CCCCCC3)oc12
InChIInChI=1S/C15H18ClNO/c16-14-7-5-6-12-10-13(18-15(12)14)11-17-8-3-1-2-4-9-17/h5-7,10H,1-4,8-9,11H2
InChIKeyDNFMNRVFDCRFQP-UHFFFAOYSA-N
XLogP4.46
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.77
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(7-chloro-1-benzofuran-2-yl)methyl]piperazine
CID 115004527
1-[(7-bromo-1-benzofuran-2-yl)methyl]azepane
CID 117182734
(7-chloro-1-benzofuran-2-yl)methanamine
CID 65441087
7-chloro-2-(isocyanomethyl)-1-benzofuran
CID 83484072
1-[(2,6-dichlorophenyl)methyl]azepane
CID 22198064
2-(azepan-1-ylmethyl)-1-benzofuran-6-ol
CID 117179274
2-(piperidin-1-ylmethyl)-1-benzofuran-4-amine
CID 117172221
3-(7-chloro-1-benzofuran-2-yl)propanal
CID 114733142
1-[2-(7-chloro-1-benzofuran-2-yl)ethyl]cyclopropan-1-amine
CID 105497156
1-(7-chloro-1-benzofuran-2-yl)propan-2-amine
CID 114735430
1-(1-benzofuran-2-ylmethyl)-4-(2-chloro-6-methylphenyl)sulfonylpiperazine
CID 6736936
N-(2,6-dichlorophenyl)-5-(piperidin-1-ylmethyl)furan-2-carboxamide
CID 19415907

Frequently Asked Questions

What is the IUPAC name of 1-[(7-chloro-1-benzofuran-2-yl)methyl]azepane?
The IUPAC name of 1-[(7-chloro-1-benzofuran-2-yl)methyl]azepane (CID 117182733) is 1-[(7-chloro-1-benzofuran-2-yl)methyl]azepane.
What is the SMILES notation for 1-[(7-chloro-1-benzofuran-2-yl)methyl]azepane?
The canonical SMILES for 1-[(7-chloro-1-benzofuran-2-yl)methyl]azepane is Clc1cccc2cc(CN3CCCCCC3)oc12.
What is the InChIKey of 1-[(7-chloro-1-benzofuran-2-yl)methyl]azepane?
The InChIKey is DNFMNRVFDCRFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO/c16-14-7-5-6-12-10-13(18-15(12)14)11-17-8-3-1-2-4-9-17/h5-7,10H,1-4,8-9,11H2.
What are the key properties of 1-[(7-chloro-1-benzofuran-2-yl)methyl]azepane?
1-[(7-chloro-1-benzofuran-2-yl)methyl]azepane has a molecular weight of 263.77 g/mol, XLogP of 4.46, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-chloro-1-benzofuran-2-yl)methyl]azepane is sourced from PubChem (CID 117182733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).