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

C25H30N2O2 — CID 22573197

IUPAC6-(4-methoxyphenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one
SMILESCOc1ccc(C2CC=CCN(C(CN3CCCC3)c3ccccc3)C2=O)cc1
InChIInChI=1S/C25H30N2O2/c1-29-22-14-12-20(13-15-22)23-11-5-6-18-27(25(23)28)24(19-26-16-7-8-17-26)21-9-3-2-4-10-21/h2-6,9-10,12-15,23-24H,7-8,11,16-19H2,1H3
InChIKeyUUZWUUSCTGUCEH-UHFFFAOYSA-N
MW390.53 g/mol
LogP4.40
Rot. Bonds6

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

6-(4-methoxyphenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one (PubChem CID 22573197) has the molecular formula C25H30N2O2 and a molecular weight of 390.53 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name6-(4-methoxyphenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one
PubChem CID22573197
Molecular FormulaC25H30N2O2
Molecular Weight390.53 g/mol
Exact Mass390.23
IUPAC Name6-(4-methoxyphenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one
SMILESCOc1ccc(C2CC=CCN(C(CN3CCCC3)c3ccccc3)C2=O)cc1
InChIInChI=1S/C25H30N2O2/c1-29-22-14-12-20(13-15-22)23-11-5-6-18-27(25(23)28)24(19-26-16-7-8-17-26)21-9-3-2-4-10-21/h2-6,9-10,12-15,23-24H,7-8,11,16-19H2,1H3
InChIKeyUUZWUUSCTGUCEH-UHFFFAOYSA-N
XLogP4.40
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.40
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-(4-methoxyphenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one?
The IUPAC name of 6-(4-methoxyphenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one (CID 22573197) is 6-(4-methoxyphenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one.
What is the SMILES notation for 6-(4-methoxyphenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one?
The canonical SMILES for 6-(4-methoxyphenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one is COc1ccc(C2CC=CCN(C(CN3CCCC3)c3ccccc3)C2=O)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one?
The InChIKey is UUZWUUSCTGUCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O2/c1-29-22-14-12-20(13-15-22)23-11-5-6-18-27(25(23)28)24(19-26-16-7-8-17-26)21-9-3-2-4-10-21/h2-6,9-10,12-15,23-24H,7-8,11,16-19H2,1H3.
What are the key properties of 6-(4-methoxyphenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one?
6-(4-methoxyphenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one has a molecular weight of 390.53 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one is sourced from PubChem (CID 22573197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).