2-(2-chloro-4-fluorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone

C18H24ClFN2O3 — CID 70711255

IUPAC2-(2-chloro-4-fluorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1Cl)N1CCOCC(O)(CN2CCCC2)C1
InChIInChI=1S/C18H24ClFN2O3/c19-16-10-15(20)4-3-14(16)9-17(23)22-7-8-25-13-18(24,12-22)11-21-5-1-2-6-21/h3-4,10,24H,1-2,5-9,11-13H2
InChIKeyQNBOCNGQGMRVFB-UHFFFAOYSA-N
MW370.85 g/mol
LogP1.71
Rot. Bonds4

About 2-(2-chloro-4-fluorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone

2-(2-chloro-4-fluorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone (PubChem CID 70711255) has the molecular formula C18H24ClFN2O3 and a molecular weight of 370.85 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
PubChem CID70711255
Molecular FormulaC18H24ClFN2O3
Molecular Weight370.85 g/mol
Exact Mass370.15
IUPAC Name2-(2-chloro-4-fluorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone
SMILESO=C(Cc1ccc(F)cc1Cl)N1CCOCC(O)(CN2CCCC2)C1
InChIInChI=1S/C18H24ClFN2O3/c19-16-10-15(20)4-3-14(16)9-17(23)22-7-8-25-13-18(24,12-22)11-21-5-1-2-6-21/h3-4,10,24H,1-2,5-9,11-13H2
InChIKeyQNBOCNGQGMRVFB-UHFFFAOYSA-N
XLogP1.71
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.85
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone (CID 70711255) is 2-(2-chloro-4-fluorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone is O=C(Cc1ccc(F)cc1Cl)N1CCOCC(O)(CN2CCCC2)C1.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
The InChIKey is QNBOCNGQGMRVFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClFN2O3/c19-16-10-15(20)4-3-14(16)9-17(23)22-7-8-25-13-18(24,12-22)11-21-5-1-2-6-21/h3-4,10,24H,1-2,5-9,11-13H2.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone?
2-(2-chloro-4-fluorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone has a molecular weight of 370.85 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-1-[6-hydroxy-6-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]ethanone is sourced from PubChem (CID 70711255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).