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

C24H27ClN2O — CID 22573206

IUPAC6-(4-chlorophenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one
SMILESO=C1C(c2ccc(Cl)cc2)CC=CCN1C(CN1CCCC1)c1ccccc1
InChIInChI=1S/C24H27ClN2O/c25-21-13-11-19(12-14-21)22-10-4-5-17-27(24(22)28)23(18-26-15-6-7-16-26)20-8-2-1-3-9-20/h1-5,8-9,11-14,22-23H,6-7,10,15-18H2
InChIKeyUGUJJTMJDKJLOK-UHFFFAOYSA-N
MW394.95 g/mol
LogP5.05
Rot. Bonds5

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

6-(4-chlorophenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one (PubChem CID 22573206) has the molecular formula C24H27ClN2O and a molecular weight of 394.95 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one
PubChem CID22573206
Molecular FormulaC24H27ClN2O
Molecular Weight394.95 g/mol
Exact Mass394.18
IUPAC Name6-(4-chlorophenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one
SMILESO=C1C(c2ccc(Cl)cc2)CC=CCN1C(CN1CCCC1)c1ccccc1
InChIInChI=1S/C24H27ClN2O/c25-21-13-11-19(12-14-21)22-10-4-5-17-27(24(22)28)23(18-26-15-6-7-16-26)20-8-2-1-3-9-20/h1-5,8-9,11-14,22-23H,6-7,10,15-18H2
InChIKeyUGUJJTMJDKJLOK-UHFFFAOYSA-N
XLogP5.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.95
LogP ≤ 55.05
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 6-(4-chlorophenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one?
The IUPAC name of 6-(4-chlorophenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one (CID 22573206) is 6-(4-chlorophenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one.
What is the SMILES notation for 6-(4-chlorophenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one?
The canonical SMILES for 6-(4-chlorophenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one is O=C1C(c2ccc(Cl)cc2)CC=CCN1C(CN1CCCC1)c1ccccc1.
What is the InChIKey of 6-(4-chlorophenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one?
The InChIKey is UGUJJTMJDKJLOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O/c25-21-13-11-19(12-14-21)22-10-4-5-17-27(24(22)28)23(18-26-15-6-7-16-26)20-8-2-1-3-9-20/h1-5,8-9,11-14,22-23H,6-7,10,15-18H2.
What are the key properties of 6-(4-chlorophenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one?
6-(4-chlorophenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one has a molecular weight of 394.95 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-1-(1-phenyl-2-pyrrolidin-1-ylethyl)-5,6-dihydro-2H-azepin-7-one is sourced from PubChem (CID 22573206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).