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

C16H21Cl2FN2O2 — CID 66976296

IUPAC1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrrolidin-2-one;hydrochloride
SMILESCl.O=C1CCCN1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H20ClFN2O2.ClH/c17-13-4-3-11(8-14(13)18)16-12(9-19-5-7-22-16)10-20-6-1-2-15(20)21;/h3-4,8,12,16,19H,1-2,5-7,9-10H2;1H/t12-,16-;/m0./s1
InChIKeyOHSPZARRXMRPNS-MIRNQTQTSA-N
MW363.26 g/mol
LogP2.80
Rot. Bonds3

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

1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrrolidin-2-one;hydrochloride (PubChem CID 66976296) has the molecular formula C16H21Cl2FN2O2 and a molecular weight of 363.26 g/mol. Its IUPAC name is 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrrolidin-2-one;hydrochloride
PubChem CID66976296
Molecular FormulaC16H21Cl2FN2O2
Molecular Weight363.26 g/mol
Exact Mass362.10
IUPAC Name1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrrolidin-2-one;hydrochloride
SMILESCl.O=C1CCCN1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H20ClFN2O2.ClH/c17-13-4-3-11(8-14(13)18)16-12(9-19-5-7-22-16)10-20-6-1-2-15(20)21;/h3-4,8,12,16,19H,1-2,5-7,9-10H2;1H/t12-,16-;/m0./s1
InChIKeyOHSPZARRXMRPNS-MIRNQTQTSA-N
XLogP2.80
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.26
LogP ≤ 52.80
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]pyrrolidin-2-one;hydrochloride?
The IUPAC name of 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrrolidin-2-one;hydrochloride (CID 66976296) is 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrrolidin-2-one;hydrochloride?
The canonical SMILES for 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrrolidin-2-one;hydrochloride is Cl.O=C1CCCN1C[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]pyrrolidin-2-one;hydrochloride?
The InChIKey is OHSPZARRXMRPNS-MIRNQTQTSA-N. The full InChI is InChI=1S/C16H20ClFN2O2.ClH/c17-13-4-3-11(8-14(13)18)16-12(9-19-5-7-22-16)10-20-6-1-2-15(20)21;/h3-4,8,12,16,19H,1-2,5-7,9-10H2;1H/t12-,16-;/m0./s1.
What are the key properties of 1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrrolidin-2-one;hydrochloride?
1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyrrolidin-2-one;hydrochloride has a molecular weight of 363.26 g/mol, XLogP of 2.80, 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]pyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 66976296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).