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

C25H27F3N2O — CID 22573217

IUPAC1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-azepin-7-one
SMILESO=C1C(c2ccc(C(F)(F)F)cc2)CC=CCN1C(CN1CCCC1)c1ccccc1
InChIInChI=1S/C25H27F3N2O/c26-25(27,28)21-13-11-19(12-14-21)22-10-4-5-17-30(24(22)31)23(18-29-15-6-7-16-29)20-8-2-1-3-9-20/h1-5,8-9,11-14,22-23H,6-7,10,15-18H2
InChIKeyASGNSBZVWDMQMJ-UHFFFAOYSA-N
MW428.50 g/mol
LogP5.41
Rot. Bonds5

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

1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-azepin-7-one (PubChem CID 22573217) has the molecular formula C25H27F3N2O and a molecular weight of 428.50 g/mol. Its IUPAC name is 1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-azepin-7-one.

Molecular Properties

Compound Name1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-azepin-7-one
PubChem CID22573217
Molecular FormulaC25H27F3N2O
Molecular Weight428.50 g/mol
Exact Mass428.21
IUPAC Name1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-azepin-7-one
SMILESO=C1C(c2ccc(C(F)(F)F)cc2)CC=CCN1C(CN1CCCC1)c1ccccc1
InChIInChI=1S/C25H27F3N2O/c26-25(27,28)21-13-11-19(12-14-21)22-10-4-5-17-30(24(22)31)23(18-29-15-6-7-16-29)20-8-2-1-3-9-20/h1-5,8-9,11-14,22-23H,6-7,10,15-18H2
InChIKeyASGNSBZVWDMQMJ-UHFFFAOYSA-N
XLogP5.41
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.50
LogP ≤ 55.41
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 1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-azepin-7-one?
The IUPAC name of 1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-azepin-7-one (CID 22573217) is 1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-azepin-7-one.
What is the SMILES notation for 1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-azepin-7-one?
The canonical SMILES for 1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-azepin-7-one is O=C1C(c2ccc(C(F)(F)F)cc2)CC=CCN1C(CN1CCCC1)c1ccccc1.
What is the InChIKey of 1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-azepin-7-one?
The InChIKey is ASGNSBZVWDMQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N2O/c26-25(27,28)21-13-11-19(12-14-21)22-10-4-5-17-30(24(22)31)23(18-29-15-6-7-16-29)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 1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-azepin-7-one?
1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-azepin-7-one has a molecular weight of 428.50 g/mol, XLogP of 5.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenyl-2-pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-5,6-dihydro-2H-azepin-7-one is sourced from PubChem (CID 22573217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).