(2R)-2-(3,4-difluorophenoxy)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one

C17H24F2N2O3 — CID 96545944

IUPAC(2R)-2-(3,4-difluorophenoxy)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOCCN1CCCN(C(=O)[C@@H](C)Oc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H24F2N2O3/c1-13(24-14-4-5-15(18)16(19)12-14)17(22)21-7-3-6-20(8-9-21)10-11-23-2/h4-5,12-13H,3,6-11H2,1-2H3/t13-/m1/s1
InChIKeyUDXCUOLUZJCJRU-CYBMUJFWSA-N
MW342.39 g/mol
LogP1.91
Rot. Bonds6

About (2R)-2-(3,4-difluorophenoxy)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one

(2R)-2-(3,4-difluorophenoxy)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one (PubChem CID 96545944) has the molecular formula C17H24F2N2O3 and a molecular weight of 342.39 g/mol. Its IUPAC name is (2R)-2-(3,4-difluorophenoxy)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-(3,4-difluorophenoxy)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one
PubChem CID96545944
Molecular FormulaC17H24F2N2O3
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Name(2R)-2-(3,4-difluorophenoxy)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one
SMILESCOCCN1CCCN(C(=O)[C@@H](C)Oc2ccc(F)c(F)c2)CC1
InChIInChI=1S/C17H24F2N2O3/c1-13(24-14-4-5-15(18)16(19)12-14)17(22)21-7-3-6-20(8-9-21)10-11-23-2/h4-5,12-13H,3,6-11H2,1-2H3/t13-/m1/s1
InChIKeyUDXCUOLUZJCJRU-CYBMUJFWSA-N
XLogP1.91
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2R)-2-(3,4-difluorophenoxy)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one with MolForge

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Related Compounds

2-(3,4-difluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 112788400
2-(3,4-difluorophenoxy)-1-morpholin-4-ylpropan-1-one
CID 78767959
2,2-difluoro-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]ethanone
CID 103515228
(2R)-2-(3-chlorophenyl)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one
CID 96510176
2-fluoro-4-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)oxybenzoic acid
CID 107675551
4-amino-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]-2-methylbutan-1-one
CID 80543262
2-(4-fluorophenoxy)-1-(4-methyl-1,4-diazepan-1-yl)propan-1-one
CID 17165814
2-[3-fluoro-4-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylpropan-1-one
CID 107720649
2-(4-bromo-3-fluorophenoxy)-1-piperidin-1-ylpropan-1-one
CID 65202836
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenoxy)propan-1-one
CID 119517559
N-[[1-[2-(3,4-difluorophenoxy)propanoyl]piperidin-4-yl]methyl]acetamide
CID 51096292
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(3,4-difluorophenoxy)propan-1-one;hydrochloride
CID 119517558

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(3,4-difluorophenoxy)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of (2R)-2-(3,4-difluorophenoxy)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one (CID 96545944) is (2R)-2-(3,4-difluorophenoxy)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-(3,4-difluorophenoxy)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-(3,4-difluorophenoxy)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one is COCCN1CCCN(C(=O)[C@@H](C)Oc2ccc(F)c(F)c2)CC1.
What is the InChIKey of (2R)-2-(3,4-difluorophenoxy)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is UDXCUOLUZJCJRU-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24F2N2O3/c1-13(24-14-4-5-15(18)16(19)12-14)17(22)21-7-3-6-20(8-9-21)10-11-23-2/h4-5,12-13H,3,6-11H2,1-2H3/t13-/m1/s1.
What are the key properties of (2R)-2-(3,4-difluorophenoxy)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one?
(2R)-2-(3,4-difluorophenoxy)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 342.39 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-difluorophenoxy)-1-[4-(2-methoxyethyl)-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 96545944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).