N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride

C14H19Cl2FN2O2 — CID 66975290

IUPACN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride
SMILESCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIInChI=1S/C14H18ClFN2O2.ClH/c1-9(19)18-8-11-7-17-4-5-20-14(11)10-2-3-12(15)13(16)6-10;/h2-3,6,11,14,17H,4-5,7-8H2,1H3,(H,18,19);1H/t11-,14-;/m0./s1
InChIKeyYYOKDTWKQIVDFK-XCBLFTOQSA-N
MW337.22 g/mol
LogP2.31
Rot. Bonds3

About N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride (PubChem CID 66975290) has the molecular formula C14H19Cl2FN2O2 and a molecular weight of 337.22 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride
PubChem CID66975290
Molecular FormulaC14H19Cl2FN2O2
Molecular Weight337.22 g/mol
Exact Mass336.08
IUPAC NameN-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride
SMILESCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl
InChIInChI=1S/C14H18ClFN2O2.ClH/c1-9(19)18-8-11-7-17-4-5-20-14(11)10-2-3-12(15)13(16)6-10;/h2-3,6,11,14,17H,4-5,7-8H2,1H3,(H,18,19);1H/t11-,14-;/m0./s1
InChIKeyYYOKDTWKQIVDFK-XCBLFTOQSA-N
XLogP2.31
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.22
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride?
The IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride (CID 66975290) is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride.
What is the SMILES notation for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride?
The canonical SMILES for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride is CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.Cl.
What is the InChIKey of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride?
The InChIKey is YYOKDTWKQIVDFK-XCBLFTOQSA-N. The full InChI is InChI=1S/C14H18ClFN2O2.ClH/c1-9(19)18-8-11-7-17-4-5-20-14(11)10-2-3-12(15)13(16)6-10;/h2-3,6,11,14,17H,4-5,7-8H2,1H3,(H,18,19);1H/t11-,14-;/m0./s1.
What are the key properties of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride?
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride has a molecular weight of 337.22 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride is sourced from PubChem (CID 66975290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).