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

C17H19Cl2FN2O2 — CID 66975591

IUPAC1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridin-2-one;hydrochloride
SMILESCl.O=c1ccccn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H18ClFN2O2.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;/h1-5,7,9,13,17,20H,6,8,10-11H2;1H/t13-,17-;/m0./s1
InChIKeyOMLNMFMFOPKHMJ-KYLFUZKPSA-N
MW373.26 g/mol
LogP3.04
Rot. Bonds3

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

1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridin-2-one;hydrochloride (PubChem CID 66975591) has the molecular formula C17H19Cl2FN2O2 and a molecular weight of 373.26 g/mol. Its IUPAC name is 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridin-2-one;hydrochloride
PubChem CID66975591
Molecular FormulaC17H19Cl2FN2O2
Molecular Weight373.26 g/mol
Exact Mass372.08
IUPAC Name1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridin-2-one;hydrochloride
SMILESCl.O=c1ccccn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C17H18ClFN2O2.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;/h1-5,7,9,13,17,20H,6,8,10-11H2;1H/t13-,17-;/m0./s1
InChIKeyOMLNMFMFOPKHMJ-KYLFUZKPSA-N
XLogP3.04
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.26
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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]pyridin-2-one;hydrochloride?
The IUPAC name of 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridin-2-one;hydrochloride (CID 66975591) is 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridin-2-one;hydrochloride.
What is the SMILES notation for 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridin-2-one;hydrochloride?
The canonical SMILES for 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridin-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]pyridin-2-one;hydrochloride?
The InChIKey is OMLNMFMFOPKHMJ-KYLFUZKPSA-N. The full InChI is InChI=1S/C17H18ClFN2O2.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;/h1-5,7,9,13,17,20H,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]pyridin-2-one;hydrochloride?
1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridin-2-one;hydrochloride has a molecular weight of 373.26 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 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]pyridin-2-one;hydrochloride is sourced from PubChem (CID 66975591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).