N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide;hydrochloride

C16H23Cl3N2O2 — CID 66975003

IUPACN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide;hydrochloride
SMILESCCCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C16H22Cl2N2O2.ClH/c1-2-3-15(21)20-10-12-9-19-6-7-22-16(12)11-4-5-13(17)14(18)8-11;/h4-5,8,12,16,19H,2-3,6-7,9-10H2,1H3,(H,20,21);1H/t12-,16-;/m0./s1
InChIKeyDKCFGEFANJOESL-MIRNQTQTSA-N
MW381.73 g/mol
LogP3.61
Rot. Bonds5

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

N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide;hydrochloride (PubChem CID 66975003) has the molecular formula C16H23Cl3N2O2 and a molecular weight of 381.73 g/mol. Its IUPAC name is N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide;hydrochloride.

Molecular Properties

Compound NameN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide;hydrochloride
PubChem CID66975003
Molecular FormulaC16H23Cl3N2O2
Molecular Weight381.73 g/mol
Exact Mass380.08
IUPAC NameN-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide;hydrochloride
SMILESCCCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C16H22Cl2N2O2.ClH/c1-2-3-15(21)20-10-12-9-19-6-7-22-16(12)11-4-5-13(17)14(18)8-11;/h4-5,8,12,16,19H,2-3,6-7,9-10H2,1H3,(H,20,21);1H/t12-,16-;/m0./s1
InChIKeyDKCFGEFANJOESL-MIRNQTQTSA-N
XLogP3.61
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.73
LogP ≤ 53.61
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-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide;hydrochloride?
The IUPAC name of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide;hydrochloride (CID 66975003) is N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide;hydrochloride.
What is the SMILES notation for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide;hydrochloride?
The canonical SMILES for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide;hydrochloride is CCCC(=O)NC[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide;hydrochloride?
The InChIKey is DKCFGEFANJOESL-MIRNQTQTSA-N. The full InChI is InChI=1S/C16H22Cl2N2O2.ClH/c1-2-3-15(21)20-10-12-9-19-6-7-22-16(12)11-4-5-13(17)14(18)8-11;/h4-5,8,12,16,19H,2-3,6-7,9-10H2,1H3,(H,20,21);1H/t12-,16-;/m0./s1.
What are the key properties of N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide;hydrochloride?
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide;hydrochloride has a molecular weight of 381.73 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide;hydrochloride is sourced from PubChem (CID 66975003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).