1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]piperidin-2-one;hydrochloride

C17H23Cl2FN2O2 — CID 66975764

IUPAC1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]piperidin-2-one;hydrochloride
SMILESCl.O=C1CCCCN1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H22ClFN2O2.ClH/c18-14-5-4-12(9-15(14)19)17-13(10-20-6-8-23-17)11-21-7-2-1-3-16(21)22;/h4-5,9,13,17,20H,1-3,6-8,10-11H2;1H/t13-,17-;/m0./s1
InChIKeyUJKQHXXKNOPVPZ-KYLFUZKPSA-N
MW377.29 g/mol
LogP3.19
Rot. Bonds3

About 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]piperidin-2-one;hydrochloride

1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]piperidin-2-one;hydrochloride (PubChem CID 66975764) has the molecular formula C17H23Cl2FN2O2 and a molecular weight of 377.29 g/mol. Its IUPAC name is 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]piperidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]piperidin-2-one;hydrochloride
PubChem CID66975764
Molecular FormulaC17H23Cl2FN2O2
Molecular Weight377.29 g/mol
Exact Mass376.11
IUPAC Name1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]piperidin-2-one;hydrochloride
SMILESCl.O=C1CCCCN1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H22ClFN2O2.ClH/c18-14-5-4-12(9-15(14)19)17-13(10-20-6-8-23-17)11-21-7-2-1-3-16(21)22;/h4-5,9,13,17,20H,1-3,6-8,10-11H2;1H/t13-,17-;/m0./s1
InChIKeyUJKQHXXKNOPVPZ-KYLFUZKPSA-N
XLogP3.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.29
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]piperidin-2-one;hydrochloride?
The IUPAC name of 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]piperidin-2-one;hydrochloride (CID 66975764) is 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]piperidin-2-one;hydrochloride.
What is the SMILES notation for 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]piperidin-2-one;hydrochloride?
The canonical SMILES for 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]piperidin-2-one;hydrochloride is Cl.O=C1CCCCN1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]piperidin-2-one;hydrochloride?
The InChIKey is UJKQHXXKNOPVPZ-KYLFUZKPSA-N. The full InChI is InChI=1S/C17H22ClFN2O2.ClH/c18-14-5-4-12(9-15(14)19)17-13(10-20-6-8-23-17)11-21-7-2-1-3-16(21)22;/h4-5,9,13,17,20H,1-3,6-8,10-11H2;1H/t13-,17-;/m0./s1.
What are the key properties of 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]piperidin-2-one;hydrochloride?
1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]piperidin-2-one;hydrochloride has a molecular weight of 377.29 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]piperidin-2-one;hydrochloride is sourced from PubChem (CID 66975764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).