(6R,7R)-7-(3,4-dichlorophenyl)-N-methyl-1,4-oxazepane-6-carboxamide;hydrochloride

C13H17Cl3N2O2 — CID 66976746

IUPAC(6R,7R)-7-(3,4-dichlorophenyl)-N-methyl-1,4-oxazepane-6-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C13H16Cl2N2O2.ClH/c1-16-13(18)9-7-17-4-5-19-12(9)8-2-3-10(14)11(15)6-8;/h2-3,6,9,12,17H,4-5,7H2,1H3,(H,16,18);1H/t9-,12+;/m1./s1
InChIKeyJJVNHIVTHFANPP-KATIXKQHSA-N
MW339.65 g/mol
LogP2.44
Rot. Bonds2

About (6R,7R)-7-(3,4-dichlorophenyl)-N-methyl-1,4-oxazepane-6-carboxamide;hydrochloride

(6R,7R)-7-(3,4-dichlorophenyl)-N-methyl-1,4-oxazepane-6-carboxamide;hydrochloride (PubChem CID 66976746) has the molecular formula C13H17Cl3N2O2 and a molecular weight of 339.65 g/mol. Its IUPAC name is (6R,7R)-7-(3,4-dichlorophenyl)-N-methyl-1,4-oxazepane-6-carboxamide;hydrochloride.

Molecular Properties

Compound Name(6R,7R)-7-(3,4-dichlorophenyl)-N-methyl-1,4-oxazepane-6-carboxamide;hydrochloride
PubChem CID66976746
Molecular FormulaC13H17Cl3N2O2
Molecular Weight339.65 g/mol
Exact Mass338.04
IUPAC Name(6R,7R)-7-(3,4-dichlorophenyl)-N-methyl-1,4-oxazepane-6-carboxamide;hydrochloride
SMILESCNC(=O)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C13H16Cl2N2O2.ClH/c1-16-13(18)9-7-17-4-5-19-12(9)8-2-3-10(14)11(15)6-8;/h2-3,6,9,12,17H,4-5,7H2,1H3,(H,16,18);1H/t9-,12+;/m1./s1
InChIKeyJJVNHIVTHFANPP-KATIXKQHSA-N
XLogP2.44
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.65
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(6R,7R)-7-(3,4-dichlorophenyl)-N,N-dimethyl-1,4-oxazepane-6-carboxamide;hydrochloride
CID 66976242
(E)-but-2-enedioic acid;N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide
CID 122181874
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride
CID 162670802
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]butanamide;hydrochloride
CID 66975003
N-{[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl}-2-methoxyacetamide monohydrochloride
CID 66975073
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]acetamide;hydrochloride
CID 66975290
N-{[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl}-2-methoxyacetamide monohydrochloride
CID 66975427
(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepane-6-carboxamide;hydrochloride
CID 66975647
[(6R,7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methanol;hydrochloride
CID 66975670
N-[[(6S,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]methyl]propanamide;hydrochloride
CID 66975759
N-[2-[(6R,7R)-7-(3,4-dichlorophenyl)-1,4-oxazepan-6-yl]ethyl]acetamide;hydrochloride
CID 66975947
N-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-2-methoxypropanamide;hydrochloride
CID 66976043

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-(3,4-dichlorophenyl)-N-methyl-1,4-oxazepane-6-carboxamide;hydrochloride?
The IUPAC name of (6R,7R)-7-(3,4-dichlorophenyl)-N-methyl-1,4-oxazepane-6-carboxamide;hydrochloride (CID 66976746) is (6R,7R)-7-(3,4-dichlorophenyl)-N-methyl-1,4-oxazepane-6-carboxamide;hydrochloride.
What is the SMILES notation for (6R,7R)-7-(3,4-dichlorophenyl)-N-methyl-1,4-oxazepane-6-carboxamide;hydrochloride?
The canonical SMILES for (6R,7R)-7-(3,4-dichlorophenyl)-N-methyl-1,4-oxazepane-6-carboxamide;hydrochloride is CNC(=O)[C@@H]1CNCCO[C@H]1c1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of (6R,7R)-7-(3,4-dichlorophenyl)-N-methyl-1,4-oxazepane-6-carboxamide;hydrochloride?
The InChIKey is JJVNHIVTHFANPP-KATIXKQHSA-N. The full InChI is InChI=1S/C13H16Cl2N2O2.ClH/c1-16-13(18)9-7-17-4-5-19-12(9)8-2-3-10(14)11(15)6-8;/h2-3,6,9,12,17H,4-5,7H2,1H3,(H,16,18);1H/t9-,12+;/m1./s1.
What are the key properties of (6R,7R)-7-(3,4-dichlorophenyl)-N-methyl-1,4-oxazepane-6-carboxamide;hydrochloride?
(6R,7R)-7-(3,4-dichlorophenyl)-N-methyl-1,4-oxazepane-6-carboxamide;hydrochloride has a molecular weight of 339.65 g/mol, XLogP of 2.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-7-(3,4-dichlorophenyl)-N-methyl-1,4-oxazepane-6-carboxamide;hydrochloride is sourced from PubChem (CID 66976746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).