N-[[(6S,7R)-7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride

C15H22Cl2N2O2 — CID 122181876

IUPACN-[[(6S,7R)-7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride
SMILESCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(C)c1.Cl
InChIInChI=1S/C15H21ClN2O2.ClH/c1-10-7-12(3-4-14(10)16)15-13(9-18-11(2)19)8-17-5-6-20-15;/h3-4,7,13,15,17H,5-6,8-9H2,1-2H3,(H,18,19);1H/t13-,15-;/m0./s1
InChIKeyBYHRMOSVXQWMGN-SLHAJLBXSA-N
MW333.26 g/mol
LogP2.48
Rot. Bonds3

About N-[[(6S,7R)-7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride

N-[[(6S,7R)-7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride (PubChem CID 122181876) has the molecular formula C15H22Cl2N2O2 and a molecular weight of 333.26 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride
PubChem CID122181876
Molecular FormulaC15H22Cl2N2O2
Molecular Weight333.26 g/mol
Exact Mass332.11
IUPAC NameN-[[(6S,7R)-7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride
SMILESCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(C)c1.Cl
InChIInChI=1S/C15H21ClN2O2.ClH/c1-10-7-12(3-4-14(10)16)15-13(9-18-11(2)19)8-17-5-6-20-15;/h3-4,7,13,15,17H,5-6,8-9H2,1-2H3,(H,18,19);1H/t13-,15-;/m0./s1
InChIKeyBYHRMOSVXQWMGN-SLHAJLBXSA-N
XLogP2.48
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.26
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride?
The IUPAC name of N-[[(6S,7R)-7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride (CID 122181876) is N-[[(6S,7R)-7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride.
What is the SMILES notation for N-[[(6S,7R)-7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride?
The canonical SMILES for N-[[(6S,7R)-7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride is CC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(C)c1.Cl.
What is the InChIKey of N-[[(6S,7R)-7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride?
The InChIKey is BYHRMOSVXQWMGN-SLHAJLBXSA-N. The full InChI is InChI=1S/C15H21ClN2O2.ClH/c1-10-7-12(3-4-14(10)16)15-13(9-18-11(2)19)8-17-5-6-20-15;/h3-4,7,13,15,17H,5-6,8-9H2,1-2H3,(H,18,19);1H/t13-,15-;/m0./s1.
What are the key properties of N-[[(6S,7R)-7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride?
N-[[(6S,7R)-7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride has a molecular weight of 333.26 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S,7R)-7-(4-chloro-3-methylphenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride is sourced from PubChem (CID 122181876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).