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

C16H18Cl2FN3O2 — CID 66976565

IUPAC2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridazin-3-one;hydrochloride
SMILESCl.O=c1cccnn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H17ClFN3O2.ClH/c17-13-4-3-11(8-14(13)18)16-12(9-19-6-7-23-16)10-21-15(22)2-1-5-20-21;/h1-5,8,12,16,19H,6-7,9-10H2;1H/t12-,16-;/m0./s1
InChIKeyRAGSPMSOSRCRII-MIRNQTQTSA-N
MW374.24 g/mol
LogP2.43
Rot. Bonds3

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

2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridazin-3-one;hydrochloride (PubChem CID 66976565) has the molecular formula C16H18Cl2FN3O2 and a molecular weight of 374.24 g/mol. Its IUPAC name is 2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridazin-3-one;hydrochloride.

Molecular Properties

Compound Name2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridazin-3-one;hydrochloride
PubChem CID66976565
Molecular FormulaC16H18Cl2FN3O2
Molecular Weight374.24 g/mol
Exact Mass373.08
IUPAC Name2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridazin-3-one;hydrochloride
SMILESCl.O=c1cccnn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1
InChIInChI=1S/C16H17ClFN3O2.ClH/c17-13-4-3-11(8-14(13)18)16-12(9-19-6-7-23-16)10-21-15(22)2-1-5-20-21;/h1-5,8,12,16,19H,6-7,9-10H2;1H/t12-,16-;/m0./s1
InChIKeyRAGSPMSOSRCRII-MIRNQTQTSA-N
XLogP2.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridazin-3-one;hydrochloride?
The IUPAC name of 2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridazin-3-one;hydrochloride (CID 66976565) is 2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridazin-3-one;hydrochloride.
What is the SMILES notation for 2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridazin-3-one;hydrochloride?
The canonical SMILES for 2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridazin-3-one;hydrochloride is Cl.O=c1cccnn1C[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(F)c1.
What is the InChIKey of 2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridazin-3-one;hydrochloride?
The InChIKey is RAGSPMSOSRCRII-MIRNQTQTSA-N. The full InChI is InChI=1S/C16H17ClFN3O2.ClH/c17-13-4-3-11(8-14(13)18)16-12(9-19-6-7-23-16)10-21-15(22)2-1-5-20-21;/h1-5,8,12,16,19H,6-7,9-10H2;1H/t12-,16-;/m0./s1.
What are the key properties of 2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridazin-3-one;hydrochloride?
2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridazin-3-one;hydrochloride has a molecular weight of 374.24 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]pyridazin-3-one;hydrochloride is sourced from PubChem (CID 66976565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).