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

C14H19Cl2NO2 — CID 71474070

IUPAC(1S)-1-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]ethane-1,2-diol
SMILESOC[C@@H](O)[C@@H]1CCCNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2NO2/c15-12-4-3-9(6-13(12)16)11-7-17-5-1-2-10(11)14(19)8-18/h3-4,6,10-11,14,17-19H,1-2,5,7-8H2/t10-,11+,14-/m1/s1
InChIKeyHYFKBUGYGPUDOR-UHIISALHSA-N
MW304.22 g/mol
LogP2.43
Rot. Bonds3

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

(1S)-1-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]ethane-1,2-diol (PubChem CID 71474070) has the molecular formula C14H19Cl2NO2 and a molecular weight of 304.22 g/mol. Its IUPAC name is (1S)-1-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]ethane-1,2-diol
PubChem CID71474070
Molecular FormulaC14H19Cl2NO2
Molecular Weight304.22 g/mol
Exact Mass303.08
IUPAC Name(1S)-1-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]ethane-1,2-diol
SMILESOC[C@@H](O)[C@@H]1CCCNC[C@H]1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H19Cl2NO2/c15-12-4-3-9(6-13(12)16)11-7-17-5-1-2-10(11)14(19)8-18/h3-4,6,10-11,14,17-19H,1-2,5,7-8H2/t10-,11+,14-/m1/s1
InChIKeyHYFKBUGYGPUDOR-UHIISALHSA-N
XLogP2.43
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]ethane-1,2-diol (CID 71474070) is (1S)-1-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]ethane-1,2-diol is OC[C@@H](O)[C@@H]1CCCNC[C@H]1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (1S)-1-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]ethane-1,2-diol?
The InChIKey is HYFKBUGYGPUDOR-UHIISALHSA-N. The full InChI is InChI=1S/C14H19Cl2NO2/c15-12-4-3-9(6-13(12)16)11-7-17-5-1-2-10(11)14(19)8-18/h3-4,6,10-11,14,17-19H,1-2,5,7-8H2/t10-,11+,14-/m1/s1.
What are the key properties of (1S)-1-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]ethane-1,2-diol?
(1S)-1-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]ethane-1,2-diol has a molecular weight of 304.22 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3R,4R)-3-(3,4-dichlorophenyl)azepan-4-yl]ethane-1,2-diol is sourced from PubChem (CID 71474070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).