1-benzyl-4-methylazepane;5-fluoro-7-methyl-2,3-dihydro-1-benzofuran

C23H30FNO — CID 142006368

IUPAC1-benzyl-4-methylazepane;5-fluoro-7-methyl-2,3-dihydro-1-benzofuran
SMILESCC1CCCN(Cc2ccccc2)CC1.Cc1cc(F)cc2c1OCC2
InChIInChI=1S/C14H21N.C9H9FO/c1-13-6-5-10-15(11-9-13)12-14-7-3-2-4-8-14;1-6-4-8(10)5-7-2-3-11-9(6)7/h2-4,7-8,13H,5-6,9-12H2,1H3;4-5H,2-3H2,1H3
InChIKeyIROZWUVQSDQATO-UHFFFAOYSA-N
MW355.50 g/mol
LogP5.38
Rot. Bonds2

About 1-benzyl-4-methylazepane;5-fluoro-7-methyl-2,3-dihydro-1-benzofuran

1-benzyl-4-methylazepane;5-fluoro-7-methyl-2,3-dihydro-1-benzofuran (PubChem CID 142006368) has the molecular formula C23H30FNO and a molecular weight of 355.50 g/mol. Its IUPAC name is 1-benzyl-4-methylazepane;5-fluoro-7-methyl-2,3-dihydro-1-benzofuran.

Molecular Properties

Compound Name1-benzyl-4-methylazepane;5-fluoro-7-methyl-2,3-dihydro-1-benzofuran
PubChem CID142006368
Molecular FormulaC23H30FNO
Molecular Weight355.50 g/mol
Exact Mass355.23
IUPAC Name1-benzyl-4-methylazepane;5-fluoro-7-methyl-2,3-dihydro-1-benzofuran
SMILESCC1CCCN(Cc2ccccc2)CC1.Cc1cc(F)cc2c1OCC2
InChIInChI=1S/C14H21N.C9H9FO/c1-13-6-5-10-15(11-9-13)12-14-7-3-2-4-8-14;1-6-4-8(10)5-7-2-3-11-9(6)7/h2-4,7-8,13H,5-6,9-12H2,1H3;4-5H,2-3H2,1H3
InChIKeyIROZWUVQSDQATO-UHFFFAOYSA-N
XLogP5.38
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.50
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-methylazepane;5-fluoro-7-methyl-2,3-dihydro-1-benzofuran?
The IUPAC name of 1-benzyl-4-methylazepane;5-fluoro-7-methyl-2,3-dihydro-1-benzofuran (CID 142006368) is 1-benzyl-4-methylazepane;5-fluoro-7-methyl-2,3-dihydro-1-benzofuran.
What is the SMILES notation for 1-benzyl-4-methylazepane;5-fluoro-7-methyl-2,3-dihydro-1-benzofuran?
The canonical SMILES for 1-benzyl-4-methylazepane;5-fluoro-7-methyl-2,3-dihydro-1-benzofuran is CC1CCCN(Cc2ccccc2)CC1.Cc1cc(F)cc2c1OCC2.
What is the InChIKey of 1-benzyl-4-methylazepane;5-fluoro-7-methyl-2,3-dihydro-1-benzofuran?
The InChIKey is IROZWUVQSDQATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N.C9H9FO/c1-13-6-5-10-15(11-9-13)12-14-7-3-2-4-8-14;1-6-4-8(10)5-7-2-3-11-9(6)7/h2-4,7-8,13H,5-6,9-12H2,1H3;4-5H,2-3H2,1H3.
What are the key properties of 1-benzyl-4-methylazepane;5-fluoro-7-methyl-2,3-dihydro-1-benzofuran?
1-benzyl-4-methylazepane;5-fluoro-7-methyl-2,3-dihydro-1-benzofuran has a molecular weight of 355.50 g/mol, XLogP of 5.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-methylazepane;5-fluoro-7-methyl-2,3-dihydro-1-benzofuran is sourced from PubChem (CID 142006368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).