5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(1-morpholin-4-ylcycloheptyl)methyl]pyrrolidin-2-one

C25H38FN3O2 — CID 45188696

IUPAC5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(1-morpholin-4-ylcycloheptyl)methyl]pyrrolidin-2-one
SMILESO=C1CCC(CCNCc2ccc(F)cc2)N1CC1(N2CCOCC2)CCCCCC1
InChIInChI=1S/C25H38FN3O2/c26-22-7-5-21(6-8-22)19-27-14-11-23-9-10-24(30)29(23)20-25(12-3-1-2-4-13-25)28-15-17-31-18-16-28/h5-8,23,27H,1-4,9-20H2
InChIKeyNPVUGPYTTVOOFA-UHFFFAOYSA-N
MW431.60 g/mol
LogP3.72
Rot. Bonds8

About 5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(1-morpholin-4-ylcycloheptyl)methyl]pyrrolidin-2-one

5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(1-morpholin-4-ylcycloheptyl)methyl]pyrrolidin-2-one (PubChem CID 45188696) has the molecular formula C25H38FN3O2 and a molecular weight of 431.60 g/mol. Its IUPAC name is 5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(1-morpholin-4-ylcycloheptyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(1-morpholin-4-ylcycloheptyl)methyl]pyrrolidin-2-one
PubChem CID45188696
Molecular FormulaC25H38FN3O2
Molecular Weight431.60 g/mol
Exact Mass431.29
IUPAC Name5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(1-morpholin-4-ylcycloheptyl)methyl]pyrrolidin-2-one
SMILESO=C1CCC(CCNCc2ccc(F)cc2)N1CC1(N2CCOCC2)CCCCCC1
InChIInChI=1S/C25H38FN3O2/c26-22-7-5-21(6-8-22)19-27-14-11-23-9-10-24(30)29(23)20-25(12-3-1-2-4-13-25)28-15-17-31-18-16-28/h5-8,23,27H,1-4,9-20H2
InChIKeyNPVUGPYTTVOOFA-UHFFFAOYSA-N
XLogP3.72
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.60
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(1-morpholin-4-ylcycloheptyl)methyl]pyrrolidin-2-one?
The IUPAC name of 5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(1-morpholin-4-ylcycloheptyl)methyl]pyrrolidin-2-one (CID 45188696) is 5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(1-morpholin-4-ylcycloheptyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for 5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(1-morpholin-4-ylcycloheptyl)methyl]pyrrolidin-2-one?
The canonical SMILES for 5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(1-morpholin-4-ylcycloheptyl)methyl]pyrrolidin-2-one is O=C1CCC(CCNCc2ccc(F)cc2)N1CC1(N2CCOCC2)CCCCCC1.
What is the InChIKey of 5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(1-morpholin-4-ylcycloheptyl)methyl]pyrrolidin-2-one?
The InChIKey is NPVUGPYTTVOOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38FN3O2/c26-22-7-5-21(6-8-22)19-27-14-11-23-9-10-24(30)29(23)20-25(12-3-1-2-4-13-25)28-15-17-31-18-16-28/h5-8,23,27H,1-4,9-20H2.
What are the key properties of 5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(1-morpholin-4-ylcycloheptyl)methyl]pyrrolidin-2-one?
5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(1-morpholin-4-ylcycloheptyl)methyl]pyrrolidin-2-one has a molecular weight of 431.60 g/mol, XLogP of 3.72, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(4-fluorophenyl)methylamino]ethyl]-1-[(1-morpholin-4-ylcycloheptyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 45188696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).