6-(3,4-dichlorophenoxy)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one

C24H26Cl2N2O2 — CID 22573223

IUPAC6-(3,4-dichlorophenoxy)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one
SMILESO=C1C(Oc2ccc(Cl)c(Cl)c2)CC=CCN1C(CN1CCCC1)c1ccccc1
InChIInChI=1S/C24H26Cl2N2O2/c25-20-12-11-19(16-21(20)26)30-23-10-4-5-15-28(24(23)29)22(17-27-13-6-7-14-27)18-8-2-1-3-9-18/h1-5,8-9,11-12,16,22-23H,6-7,10,13-15,17H2
InChIKeyXNHYWJKLNSIKRT-UHFFFAOYSA-N
MW445.39 g/mol
LogP5.37
Rot. Bonds6

About 6-(3,4-dichlorophenoxy)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one

6-(3,4-dichlorophenoxy)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one (PubChem CID 22573223) has the molecular formula C24H26Cl2N2O2 and a molecular weight of 445.39 g/mol. Its IUPAC name is 6-(3,4-dichlorophenoxy)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name6-(3,4-dichlorophenoxy)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one
PubChem CID22573223
Molecular FormulaC24H26Cl2N2O2
Molecular Weight445.39 g/mol
Exact Mass444.14
IUPAC Name6-(3,4-dichlorophenoxy)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one
SMILESO=C1C(Oc2ccc(Cl)c(Cl)c2)CC=CCN1C(CN1CCCC1)c1ccccc1
InChIInChI=1S/C24H26Cl2N2O2/c25-20-12-11-19(16-21(20)26)30-23-10-4-5-15-28(24(23)29)22(17-27-13-6-7-14-27)18-8-2-1-3-9-18/h1-5,8-9,11-12,16,22-23H,6-7,10,13-15,17H2
InChIKeyXNHYWJKLNSIKRT-UHFFFAOYSA-N
XLogP5.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.39
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 6-(3,4-dichlorophenoxy)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one?
The IUPAC name of 6-(3,4-dichlorophenoxy)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one (CID 22573223) is 6-(3,4-dichlorophenoxy)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one.
What is the SMILES notation for 6-(3,4-dichlorophenoxy)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one?
The canonical SMILES for 6-(3,4-dichlorophenoxy)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one is O=C1C(Oc2ccc(Cl)c(Cl)c2)CC=CCN1C(CN1CCCC1)c1ccccc1.
What is the InChIKey of 6-(3,4-dichlorophenoxy)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one?
The InChIKey is XNHYWJKLNSIKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O2/c25-20-12-11-19(16-21(20)26)30-23-10-4-5-15-28(24(23)29)22(17-27-13-6-7-14-27)18-8-2-1-3-9-18/h1-5,8-9,11-12,16,22-23H,6-7,10,13-15,17H2.
What are the key properties of 6-(3,4-dichlorophenoxy)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one?
6-(3,4-dichlorophenoxy)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one has a molecular weight of 445.39 g/mol, XLogP of 5.37, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dichlorophenoxy)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one is sourced from PubChem (CID 22573223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).