N-[2-[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]ethyl]acetamide;hydrochloride

C15H21Cl3N2O2 — CID 66975947

IUPACN-[2-[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]ethyl]acetamide;hydrochloride
SMILESCC(=O)NCC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C15H20Cl2N2O2.ClH/c1-10(20)19-5-4-12-9-18-6-7-21-15(12)11-2-3-13(16)14(17)8-11;/h2-3,8,12,15,18H,4-7,9H2,1H3,(H,19,20);1H/t12-,15+;/m1./s1
InChIKeyVZFSSAZWIAREQM-YLCXCWDSSA-N
MW367.70 g/mol
LogP3.22
Rot. Bonds4

About N-[2-[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]ethyl]acetamide;hydrochloride

N-[2-[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]ethyl]acetamide;hydrochloride (PubChem CID 66975947) has the molecular formula C15H21Cl3N2O2 and a molecular weight of 367.70 g/mol. Its IUPAC name is N-[2-[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]ethyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]ethyl]acetamide;hydrochloride
PubChem CID66975947
Molecular FormulaC15H21Cl3N2O2
Molecular Weight367.70 g/mol
Exact Mass366.07
IUPAC NameN-[2-[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]ethyl]acetamide;hydrochloride
SMILESCC(=O)NCC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C15H20Cl2N2O2.ClH/c1-10(20)19-5-4-12-9-18-6-7-21-15(12)11-2-3-13(16)14(17)8-11;/h2-3,8,12,15,18H,4-7,9H2,1H3,(H,19,20);1H/t12-,15+;/m1./s1
InChIKeyVZFSSAZWIAREQM-YLCXCWDSSA-N
XLogP3.22
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.70
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]ethyl]acetamide;hydrochloride?
The IUPAC name of N-[2-[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]ethyl]acetamide;hydrochloride (CID 66975947) is N-[2-[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]ethyl]acetamide;hydrochloride.
What is the SMILES notation for N-[2-[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]ethyl]acetamide;hydrochloride?
The canonical SMILES for N-[2-[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]ethyl]acetamide;hydrochloride is CC(=O)NCC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of N-[2-[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]ethyl]acetamide;hydrochloride?
The InChIKey is VZFSSAZWIAREQM-YLCXCWDSSA-N. The full InChI is InChI=1S/C15H20Cl2N2O2.ClH/c1-10(20)19-5-4-12-9-18-6-7-21-15(12)11-2-3-13(16)14(17)8-11;/h2-3,8,12,15,18H,4-7,9H2,1H3,(H,19,20);1H/t12-,15+;/m1./s1.
What are the key properties of N-[2-[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]ethyl]acetamide;hydrochloride?
N-[2-[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]ethyl]acetamide;hydrochloride has a molecular weight of 367.70 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]ethyl]acetamide;hydrochloride is sourced from PubChem (CID 66975947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).