[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol

C12H15Cl2NO2 — CID 66976754

IUPAC[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol
SMILESOC[C@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H15Cl2NO2/c13-10-2-1-8(5-11(10)14)9-6-15-3-4-17-12(9)7-16/h1-2,5,9,12,15-16H,3-4,6-7H2/t9-,12+/m0/s1
InChIKeyZWPJMVNJLBSRBR-JOYOIKCWSA-N
MW276.16 g/mol
LogP2.06
Rot. Bonds2

About [(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol

[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol (PubChem CID 66976754) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is [(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol.

Molecular Properties

Compound Name[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol
PubChem CID66976754
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol
SMILESOC[C@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H15Cl2NO2/c13-10-2-1-8(5-11(10)14)9-6-15-3-4-17-12(9)7-16/h1-2,5,9,12,15-16H,3-4,6-7H2/t9-,12+/m0/s1
InChIKeyZWPJMVNJLBSRBR-JOYOIKCWSA-N
XLogP2.06
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol?
The IUPAC name of [(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol (CID 66976754) is [(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol.
What is the SMILES notation for [(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol?
The canonical SMILES for [(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol is OC[C@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol?
The InChIKey is ZWPJMVNJLBSRBR-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c13-10-2-1-8(5-11(10)14)9-6-15-3-4-17-12(9)7-16/h1-2,5,9,12,15-16H,3-4,6-7H2/t9-,12+/m0/s1.
What are the key properties of [(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol?
[(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol has a molecular weight of 276.16 g/mol, XLogP of 2.06, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6R,7S)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol is sourced from PubChem (CID 66976754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).