1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)azepan-1-yl]-2-methyl-2-phenylbutan-1-one

C31H38FNO2 — CID 59915373

IUPAC1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)azepan-1-yl]-2-methyl-2-phenylbutan-1-one
SMILESCC(CCN1CCCC(c2cc(F)cc3ccoc23)CC1)(C(=O)C1CCCCC1)c1ccccc1
InChIInChI=1S/C31H38FNO2/c1-31(26-12-6-3-7-13-26,30(34)24-9-4-2-5-10-24)16-19-33-17-8-11-23(14-18-33)28-22-27(32)21-25-15-20-35-29(25)28/h3,6-7,12-13,15,20-24H,2,4-5,8-11,14,16-19H2,1H3
InChIKeyLXYGWSSLRUVKGZ-UHFFFAOYSA-N
MW475.65 g/mol
LogP7.64
Rot. Bonds7

About 1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)azepan-1-yl]-2-methyl-2-phenylbutan-1-one

1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)azepan-1-yl]-2-methyl-2-phenylbutan-1-one (PubChem CID 59915373) has the molecular formula C31H38FNO2 and a molecular weight of 475.65 g/mol. Its IUPAC name is 1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)azepan-1-yl]-2-methyl-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)azepan-1-yl]-2-methyl-2-phenylbutan-1-one
PubChem CID59915373
Molecular FormulaC31H38FNO2
Molecular Weight475.65 g/mol
Exact Mass475.29
IUPAC Name1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)azepan-1-yl]-2-methyl-2-phenylbutan-1-one
SMILESCC(CCN1CCCC(c2cc(F)cc3ccoc23)CC1)(C(=O)C1CCCCC1)c1ccccc1
InChIInChI=1S/C31H38FNO2/c1-31(26-12-6-3-7-13-26,30(34)24-9-4-2-5-10-24)16-19-33-17-8-11-23(14-18-33)28-22-27(32)21-25-15-20-35-29(25)28/h3,6-7,12-13,15,20-24H,2,4-5,8-11,14,16-19H2,1H3
InChIKeyLXYGWSSLRUVKGZ-UHFFFAOYSA-N
XLogP7.64
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.65
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)azepan-1-yl]-2-methyl-2-phenylbutan-1-one?
The IUPAC name of 1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)azepan-1-yl]-2-methyl-2-phenylbutan-1-one (CID 59915373) is 1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)azepan-1-yl]-2-methyl-2-phenylbutan-1-one.
What is the SMILES notation for 1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)azepan-1-yl]-2-methyl-2-phenylbutan-1-one?
The canonical SMILES for 1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)azepan-1-yl]-2-methyl-2-phenylbutan-1-one is CC(CCN1CCCC(c2cc(F)cc3ccoc23)CC1)(C(=O)C1CCCCC1)c1ccccc1.
What is the InChIKey of 1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)azepan-1-yl]-2-methyl-2-phenylbutan-1-one?
The InChIKey is LXYGWSSLRUVKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FNO2/c1-31(26-12-6-3-7-13-26,30(34)24-9-4-2-5-10-24)16-19-33-17-8-11-23(14-18-33)28-22-27(32)21-25-15-20-35-29(25)28/h3,6-7,12-13,15,20-24H,2,4-5,8-11,14,16-19H2,1H3.
What are the key properties of 1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)azepan-1-yl]-2-methyl-2-phenylbutan-1-one?
1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)azepan-1-yl]-2-methyl-2-phenylbutan-1-one has a molecular weight of 475.65 g/mol, XLogP of 7.64, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-4-[4-(5-fluoro-1-benzofuran-7-yl)azepan-1-yl]-2-methyl-2-phenylbutan-1-one is sourced from PubChem (CID 59915373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).