2-[(4-fluorophenyl)methyl-methylamino]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone

C16H23FN2O3 — CID 70758830

IUPAC2-[(4-fluorophenyl)methyl-methylamino]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone
SMILESCN(CC(=O)N1CCOCC(CO)C1)Cc1ccc(F)cc1
InChIInChI=1S/C16H23FN2O3/c1-18(8-13-2-4-15(17)5-3-13)10-16(21)19-6-7-22-12-14(9-19)11-20/h2-5,14,20H,6-12H2,1H3
InChIKeyNTKAZHIWKDSPTD-UHFFFAOYSA-N
MW310.37 g/mol
LogP0.72
Rot. Bonds5

About 2-[(4-fluorophenyl)methyl-methylamino]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone

2-[(4-fluorophenyl)methyl-methylamino]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone (PubChem CID 70758830) has the molecular formula C16H23FN2O3 and a molecular weight of 310.37 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl-methylamino]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl-methylamino]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone
PubChem CID70758830
Molecular FormulaC16H23FN2O3
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC Name2-[(4-fluorophenyl)methyl-methylamino]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone
SMILESCN(CC(=O)N1CCOCC(CO)C1)Cc1ccc(F)cc1
InChIInChI=1S/C16H23FN2O3/c1-18(8-13-2-4-15(17)5-3-13)10-16(21)19-6-7-22-12-14(9-19)11-20/h2-5,14,20H,6-12H2,1H3
InChIKeyNTKAZHIWKDSPTD-UHFFFAOYSA-N
XLogP0.72
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone?
The IUPAC name of 2-[(4-fluorophenyl)methyl-methylamino]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone (CID 70758830) is 2-[(4-fluorophenyl)methyl-methylamino]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl-methylamino]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone?
The canonical SMILES for 2-[(4-fluorophenyl)methyl-methylamino]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone is CN(CC(=O)N1CCOCC(CO)C1)Cc1ccc(F)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl-methylamino]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone?
The InChIKey is NTKAZHIWKDSPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN2O3/c1-18(8-13-2-4-15(17)5-3-13)10-16(21)19-6-7-22-12-14(9-19)11-20/h2-5,14,20H,6-12H2,1H3.
What are the key properties of 2-[(4-fluorophenyl)methyl-methylamino]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone?
2-[(4-fluorophenyl)methyl-methylamino]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone has a molecular weight of 310.37 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl-methylamino]-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]ethanone is sourced from PubChem (CID 70758830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).