1-[(7-fluoro-1-benzofuran-3-yl)methyl]azepane

C15H18FNO — CID 117180993

IUPAC1-[(7-fluoro-1-benzofuran-3-yl)methyl]azepane
SMILESFc1cccc2c(CN3CCCCCC3)coc12
InChIInChI=1S/C15H18FNO/c16-14-7-5-6-13-12(11-18-15(13)14)10-17-8-3-1-2-4-9-17/h5-7,11H,1-4,8-10H2
InChIKeyYHBPKHXWWKQJRT-UHFFFAOYSA-N
MW247.31 g/mol
LogP3.95
Rot. Bonds2

About 1-[(7-fluoro-1-benzofuran-3-yl)methyl]azepane

1-[(7-fluoro-1-benzofuran-3-yl)methyl]azepane (PubChem CID 117180993) has the molecular formula C15H18FNO and a molecular weight of 247.31 g/mol. Its IUPAC name is 1-[(7-fluoro-1-benzofuran-3-yl)methyl]azepane.

Molecular Properties

Compound Name1-[(7-fluoro-1-benzofuran-3-yl)methyl]azepane
PubChem CID117180993
Molecular FormulaC15H18FNO
Molecular Weight247.31 g/mol
Exact Mass247.14
IUPAC Name1-[(7-fluoro-1-benzofuran-3-yl)methyl]azepane
SMILESFc1cccc2c(CN3CCCCCC3)coc12
InChIInChI=1S/C15H18FNO/c16-14-7-5-6-13-12(11-18-15(13)14)10-17-8-3-1-2-4-9-17/h5-7,11H,1-4,8-10H2
InChIKeyYHBPKHXWWKQJRT-UHFFFAOYSA-N
XLogP3.95
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-benzofuran-3-ylmethyl)pyrrolidine
CID 67148297
3-(azepan-1-ylmethyl)-7-fluoro-1H-indole
CID 117181792
3-(morpholin-4-ylmethyl)-1-benzofuran-7-ol
CID 84696625
1-[(2,3-difluorophenyl)methyl]azetidine
CID 126989798
7-fluoro-3-(pyrrolidin-1-ylmethyl)-1-benzofuran-2-carboxylic acid
CID 82187810
1-[(2-fluorophenyl)methyl]azepane;oxalic acid
CID 163328098
1-[(4-fluoro-1-benzothiophen-2-yl)methyl]piperidine
CID 117172774
7-fluoro-1-propan-2-yl-3-(pyrrolidin-1-ylmethyl)indole
CID 117182319
2-(2-fluorophenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8810729
[5-bromo-7-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]methanol
CID 156725302
3-(piperidin-1-ylmethyl)-1-benzofuran-5-carboxylic acid
CID 117174366
2-fluoro-3-(pyrrolidin-1-ylmethyl)phenol
CID 68619301

Frequently Asked Questions

What is the IUPAC name of 1-[(7-fluoro-1-benzofuran-3-yl)methyl]azepane?
The IUPAC name of 1-[(7-fluoro-1-benzofuran-3-yl)methyl]azepane (CID 117180993) is 1-[(7-fluoro-1-benzofuran-3-yl)methyl]azepane.
What is the SMILES notation for 1-[(7-fluoro-1-benzofuran-3-yl)methyl]azepane?
The canonical SMILES for 1-[(7-fluoro-1-benzofuran-3-yl)methyl]azepane is Fc1cccc2c(CN3CCCCCC3)coc12.
What is the InChIKey of 1-[(7-fluoro-1-benzofuran-3-yl)methyl]azepane?
The InChIKey is YHBPKHXWWKQJRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO/c16-14-7-5-6-13-12(11-18-15(13)14)10-17-8-3-1-2-4-9-17/h5-7,11H,1-4,8-10H2.
What are the key properties of 1-[(7-fluoro-1-benzofuran-3-yl)methyl]azepane?
1-[(7-fluoro-1-benzofuran-3-yl)methyl]azepane has a molecular weight of 247.31 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7-fluoro-1-benzofuran-3-yl)methyl]azepane is sourced from PubChem (CID 117180993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).