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

C12H15Cl2NO2 — CID 56961001

IUPAC[(7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol
SMILESOC[C@@]1(c2ccc(Cl)c(Cl)c2)CCNCCO1
InChIInChI=1S/C12H15Cl2NO2/c13-10-2-1-9(7-11(10)14)12(8-16)3-4-15-5-6-17-12/h1-2,7,15-16H,3-6,8H2/t12-/m1/s1
InChIKeyDFRNCACQYFTUEU-GFCCVEGCSA-N
MW276.16 g/mol
LogP2.19
Rot. Bonds2

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

[(7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol (PubChem CID 56961001) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is [(7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol.

Molecular Properties

Compound Name[(7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol
PubChem CID56961001
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name[(7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol
SMILESOC[C@@]1(c2ccc(Cl)c(Cl)c2)CCNCCO1
InChIInChI=1S/C12H15Cl2NO2/c13-10-2-1-9(7-11(10)14)12(8-16)3-4-15-5-6-17-12/h1-2,7,15-16H,3-6,8H2/t12-/m1/s1
InChIKeyDFRNCACQYFTUEU-GFCCVEGCSA-N
XLogP2.19
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 ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol?
The IUPAC name of [(7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol (CID 56961001) is [(7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol.
What is the SMILES notation for [(7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol?
The canonical SMILES for [(7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol is OC[C@@]1(c2ccc(Cl)c(Cl)c2)CCNCCO1.
What is the InChIKey of [(7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol?
The InChIKey is DFRNCACQYFTUEU-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c13-10-2-1-9(7-11(10)14)12(8-16)3-4-15-5-6-17-12/h1-2,7,15-16H,3-6,8H2/t12-/m1/s1.
What are the key properties of [(7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol?
[(7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol has a molecular weight of 276.16 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]methanol is sourced from PubChem (CID 56961001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).