N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)benzamide;hydrochloride

C22H23Cl2FN4O3 — CID 141397462

About N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)benzamide;hydrochloride

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)benzamide;hydrochloride (PubChem CID 141397462) has the molecular formula C22H23Cl2FN4O3 and a molecular weight of 481.36 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)benzamide;hydrochloride
• PubChem CID: 141397462
• Molecular Formula: C22H23Cl2FN4O3
• Molecular Weight: 481.36 g/mol
• Exact Mass: 480.11
• IUPAC Name: N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)benzamide;hydrochloride
• SMILES: Cl.O=C1CC(c2cccc(C(=O)NC[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2)=NN1
• InChI: InChI=1S/C22H22ClFN4O3.ClH/c23-17-5-4-14(9-18(17)24)21-16(11-25-6-7-31-21)12-26-22(30)15-3-1-2-13(8-15)19-10-20(29)28-27-19;/h1-5,8-9,16,21,25H,6-7,10-12H2,(H,26,30)(H,28,29);1H/t16-,21-;/m0./s1
• InChIKey: CWYJPYDEJRXZHT-ZOEDVAEJSA-N
• XLogP: 2.83
• TPSA: 91.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.36
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)benzamide;hydrochloride?

The IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)benzamide;hydrochloride (CID 141397462) is N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)benzamide;hydrochloride.

What is the SMILES notation for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)benzamide;hydrochloride?

The canonical SMILES for N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)benzamide;hydrochloride is Cl.O=C1CC(c2cccc(C(=O)NC[C@@H]3CNCCO[C@H]3c3ccc(Cl)c(F)c3)c2)=NN1.

What is the InChIKey of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)benzamide;hydrochloride?

The InChIKey is CWYJPYDEJRXZHT-ZOEDVAEJSA-N. The full InChI is InChI=1S/C22H22ClFN4O3.ClH/c23-17-5-4-14(9-18(17)24)21-16(11-25-6-7-31-21)12-26-22(30)15-3-1-2-13(8-15)19-10-20(29)28-27-19;/h1-5,8-9,16,21,25H,6-7,10-12H2,(H,26,30)(H,28,29);1H/t16-,21-;/m0./s1.

What are the key properties of N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)benzamide;hydrochloride?

N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-3-(5-oxo-1,4-dihydropyrazol-3-yl)benzamide;hydrochloride has a molecular weight of 481.36 g/mol, XLogP of 2.83, 5 rotatable bonds, 3 hydrogen bond donors, and 5 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]-3-(5-oxo-1,4-dihydropyrazol-3-yl)benzamide;hydrochloride is sourced from PubChem (CID 141397462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).