(3R)-3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-2,3,4,7-tetrahydroazepine

C15H19Cl2NO — CID 71541097

IUPAC(3R)-3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-2,3,4,7-tetrahydroazepine
SMILESCOCCN1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H19Cl2NO/c1-19-9-8-18-7-3-2-4-13(11-18)12-5-6-14(16)15(17)10-12/h2-3,5-6,10,13H,4,7-9,11H2,1H3/t13-/m0/s1
InChIKeyRZPGXWQFZWSYES-ZDUSSCGKSA-N
MW300.23 g/mol
LogP3.99
Rot. Bonds4

About (3R)-3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-2,3,4,7-tetrahydroazepine

(3R)-3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-2,3,4,7-tetrahydroazepine (PubChem CID 71541097) has the molecular formula C15H19Cl2NO and a molecular weight of 300.23 g/mol. Its IUPAC name is (3R)-3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-2,3,4,7-tetrahydroazepine.

Molecular Properties

Compound Name(3R)-3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-2,3,4,7-tetrahydroazepine
PubChem CID71541097
Molecular FormulaC15H19Cl2NO
Molecular Weight300.23 g/mol
Exact Mass299.08
IUPAC Name(3R)-3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-2,3,4,7-tetrahydroazepine
SMILESCOCCN1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C15H19Cl2NO/c1-19-9-8-18-7-3-2-4-13(11-18)12-5-6-14(16)15(17)10-12/h2-3,5-6,10,13H,4,7-9,11H2,1H3/t13-/m0/s1
InChIKeyRZPGXWQFZWSYES-ZDUSSCGKSA-N
XLogP3.99
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-2,3,4,7-tetrahydroazepine?
The IUPAC name of (3R)-3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-2,3,4,7-tetrahydroazepine (CID 71541097) is (3R)-3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-2,3,4,7-tetrahydroazepine.
What is the SMILES notation for (3R)-3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-2,3,4,7-tetrahydroazepine?
The canonical SMILES for (3R)-3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-2,3,4,7-tetrahydroazepine is COCCN1CC=CC[C@H](c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (3R)-3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-2,3,4,7-tetrahydroazepine?
The InChIKey is RZPGXWQFZWSYES-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19Cl2NO/c1-19-9-8-18-7-3-2-4-13(11-18)12-5-6-14(16)15(17)10-12/h2-3,5-6,10,13H,4,7-9,11H2,1H3/t13-/m0/s1.
What are the key properties of (3R)-3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-2,3,4,7-tetrahydroazepine?
(3R)-3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-2,3,4,7-tetrahydroazepine has a molecular weight of 300.23 g/mol, XLogP of 3.99, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-2,3,4,7-tetrahydroazepine is sourced from PubChem (CID 71541097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).