(6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane

C13H17Cl2NO2 — CID 67123276

IUPAC(6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane
SMILESCOC[C@@H]1CNCCOC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO2/c1-17-8-10-7-16-4-5-18-13(10)9-2-3-11(14)12(15)6-9/h2-3,6,10,13,16H,4-5,7-8H2,1H3/t10-,13?/m0/s1
InChIKeyTVIJHPWWERHHIP-NKUHCKNESA-N
MW290.19 g/mol
LogP2.92
Rot. Bonds3

About (6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane

(6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane (PubChem CID 67123276) has the molecular formula C13H17Cl2NO2 and a molecular weight of 290.19 g/mol. Its IUPAC name is (6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane.

Molecular Properties

Compound Name(6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane
PubChem CID67123276
Molecular FormulaC13H17Cl2NO2
Molecular Weight290.19 g/mol
Exact Mass289.06
IUPAC Name(6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane
SMILESCOC[C@@H]1CNCCOC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO2/c1-17-8-10-7-16-4-5-18-13(10)9-2-3-11(14)12(15)6-9/h2-3,6,10,13,16H,4-5,7-8H2,1H3/t10-,13?/m0/s1
InChIKeyTVIJHPWWERHHIP-NKUHCKNESA-N
XLogP2.92
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.19
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane?
The IUPAC name of (6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane (CID 67123276) is (6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane.
What is the SMILES notation for (6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane?
The canonical SMILES for (6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane is COC[C@@H]1CNCCOC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane?
The InChIKey is TVIJHPWWERHHIP-NKUHCKNESA-N. The full InChI is InChI=1S/C13H17Cl2NO2/c1-17-8-10-7-16-4-5-18-13(10)9-2-3-11(14)12(15)6-9/h2-3,6,10,13,16H,4-5,7-8H2,1H3/t10-,13?/m0/s1.
What are the key properties of (6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane?
(6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane has a molecular weight of 290.19 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-(3,4-dichlorophenyl)-6-(methoxymethyl)-1,4-oxazepane is sourced from PubChem (CID 67123276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).