(1S)-1-[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]ethane-1,2-diol

C13H17Cl2NO3 — CID 56960862

IUPAC(1S)-1-[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]ethane-1,2-diol
SMILESOC[C@H](O)[C@@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO3/c14-10-2-1-8(5-11(10)15)9-6-16-3-4-19-13(9)12(18)7-17/h1-2,5,9,12-13,16-18H,3-4,6-7H2/t9-,12-,13+/m0/s1
InChIKeyRYCLTGMWWQAUBZ-TVYUQYBPSA-N
MW306.19 g/mol
LogP1.42
Rot. Bonds3

About (1S)-1-[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]ethane-1,2-diol

(1S)-1-[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]ethane-1,2-diol (PubChem CID 56960862) has the molecular formula C13H17Cl2NO3 and a molecular weight of 306.19 g/mol. Its IUPAC name is (1S)-1-[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]ethane-1,2-diol
PubChem CID56960862
Molecular FormulaC13H17Cl2NO3
Molecular Weight306.19 g/mol
Exact Mass305.06
IUPAC Name(1S)-1-[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]ethane-1,2-diol
SMILESOC[C@H](O)[C@@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H17Cl2NO3/c14-10-2-1-8(5-11(10)15)9-6-16-3-4-19-13(9)12(18)7-17/h1-2,5,9,12-13,16-18H,3-4,6-7H2/t9-,12-,13+/m0/s1
InChIKeyRYCLTGMWWQAUBZ-TVYUQYBPSA-N
XLogP1.42
TPSA61.72 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.19
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]ethane-1,2-diol (CID 56960862) is (1S)-1-[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]ethane-1,2-diol is OC[C@H](O)[C@@H]1OCCNC[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1S)-1-[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]ethane-1,2-diol?
The InChIKey is RYCLTGMWWQAUBZ-TVYUQYBPSA-N. The full InChI is InChI=1S/C13H17Cl2NO3/c14-10-2-1-8(5-11(10)15)9-6-16-3-4-19-13(9)12(18)7-17/h1-2,5,9,12-13,16-18H,3-4,6-7H2/t9-,12-,13+/m0/s1.
What are the key properties of (1S)-1-[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]ethane-1,2-diol?
(1S)-1-[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]ethane-1,2-diol has a molecular weight of 306.19 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(6R,7R)-6-(3,4-dichlorophenyl)-1,4-oxazepan-7-yl]ethane-1,2-diol is sourced from PubChem (CID 56960862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).