4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

C17H24ClFN2O2 — CID 74241217

IUPAC4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
SMILESFc1ccc(CN2CCCOC(CN3CCOCC3)C2)c(Cl)c1
InChIInChI=1S/C17H24ClFN2O2/c18-17-10-15(19)3-2-14(17)11-21-4-1-7-23-16(13-21)12-20-5-8-22-9-6-20/h2-3,10,16H,1,4-9,11-13H2
InChIKeyZZKQEWWRTQMCKL-UHFFFAOYSA-N
MW342.84 g/mol
LogP2.40
Rot. Bonds4

About 4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane

4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane (PubChem CID 74241217) has the molecular formula C17H24ClFN2O2 and a molecular weight of 342.84 g/mol. Its IUPAC name is 4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane.

Molecular Properties

Compound Name4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
PubChem CID74241217
Molecular FormulaC17H24ClFN2O2
Molecular Weight342.84 g/mol
Exact Mass342.15
IUPAC Name4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
SMILESFc1ccc(CN2CCCOC(CN3CCOCC3)C2)c(Cl)c1
InChIInChI=1S/C17H24ClFN2O2/c18-17-10-15(19)3-2-14(17)11-21-4-1-7-23-16(13-21)12-20-5-8-22-9-6-20/h2-3,10,16H,1,4-9,11-13H2
InChIKeyZZKQEWWRTQMCKL-UHFFFAOYSA-N
XLogP2.40
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.84
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-chloro-4-fluorophenyl)methyl]-2-(chloromethyl)morpholine
CID 81214267
2-(bromomethyl)-4-[(2-chloro-4-fluorophenyl)methyl]morpholine
CID 81213276
4-[(3,4-dichlorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane
CID 74234750
3-(2,4-difluorophenyl)-1-[(2S)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 125162968
4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(morpholin-4-ylmethyl)-1,4-oxazepane
CID 74232188
4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]-2-(pyrrolidin-1-ylmethyl)-1,4-oxazepane
CID 74246201
3-[[(2R)-2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]methyl]benzoic acid
CID 99944117
4-[(2-chloro-5-fluorophenyl)methyl]-2-(pyrazol-1-ylmethyl)morpholine
CID 122150903
3-tert-butyl-1-[(2-chloro-4-fluorophenyl)methyl]-1,4-diazepane
CID 64870113
(2R)-4-[(2-chloro-4-fluorophenyl)methyl]-2-(5-methyl-1,2,4-oxadiazol-3-yl)morpholine
CID 97316109
[4-[(2,4-dichlorophenyl)methyl]morpholin-2-yl]methanamine
CID 114393379
4-[5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]morpholine
CID 42934871

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane?
The IUPAC name of 4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane (CID 74241217) is 4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane.
What is the SMILES notation for 4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane?
The canonical SMILES for 4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane is Fc1ccc(CN2CCCOC(CN3CCOCC3)C2)c(Cl)c1.
What is the InChIKey of 4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane?
The InChIKey is ZZKQEWWRTQMCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClFN2O2/c18-17-10-15(19)3-2-14(17)11-21-4-1-7-23-16(13-21)12-20-5-8-22-9-6-20/h2-3,10,16H,1,4-9,11-13H2.
What are the key properties of 4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane?
4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane has a molecular weight of 342.84 g/mol, XLogP of 2.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-4-fluorophenyl)methyl]-2-(morpholin-4-ylmethyl)-1,4-oxazepane is sourced from PubChem (CID 74241217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).