(3S)-1-(4-fluorophenyl)-N-(2-quinolin-8-yloxyethyl)pyrrolidin-3-amine

C21H22FN3O — CID 171359083

IUPAC(3S)-1-(4-fluorophenyl)-N-(2-quinolin-8-yloxyethyl)pyrrolidin-3-amine
SMILESFc1ccc(N2CC[C@H](NCCOc3cccc4cccnc34)C2)cc1
InChIInChI=1S/C21H22FN3O/c22-17-6-8-19(9-7-17)25-13-10-18(15-25)23-12-14-26-20-5-1-3-16-4-2-11-24-21(16)20/h1-9,11,18,23H,10,12-15H2/t18-/m0/s1
InChIKeyUBOMBMLIEKFDBZ-SFHVURJKSA-N
MW351.43 g/mol
LogP3.62
Rot. Bonds6

About (3S)-1-(4-fluorophenyl)-N-(2-quinolin-8-yloxyethyl)pyrrolidin-3-amine

(3S)-1-(4-fluorophenyl)-N-(2-quinolin-8-yloxyethyl)pyrrolidin-3-amine (PubChem CID 171359083) has the molecular formula C21H22FN3O and a molecular weight of 351.43 g/mol. Its IUPAC name is (3S)-1-(4-fluorophenyl)-N-(2-quinolin-8-yloxyethyl)pyrrolidin-3-amine.

Molecular Properties

Compound Name(3S)-1-(4-fluorophenyl)-N-(2-quinolin-8-yloxyethyl)pyrrolidin-3-amine
PubChem CID171359083
Molecular FormulaC21H22FN3O
Molecular Weight351.43 g/mol
Exact Mass351.17
IUPAC Name(3S)-1-(4-fluorophenyl)-N-(2-quinolin-8-yloxyethyl)pyrrolidin-3-amine
SMILESFc1ccc(N2CC[C@H](NCCOc3cccc4cccnc34)C2)cc1
InChIInChI=1S/C21H22FN3O/c22-17-6-8-19(9-7-17)25-13-10-18(15-25)23-12-14-26-20-5-1-3-16-4-2-11-24-21(16)20/h1-9,11,18,23H,10,12-15H2/t18-/m0/s1
InChIKeyUBOMBMLIEKFDBZ-SFHVURJKSA-N
XLogP3.62
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S)-1-(4-fluorophenyl)-N-(2-quinolin-8-yloxyethyl)pyrrolidin-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorophenyl)-N-(2-quinolin-8-yloxyethyl)pyrrolidin-3-amine?
The IUPAC name of (3S)-1-(4-fluorophenyl)-N-(2-quinolin-8-yloxyethyl)pyrrolidin-3-amine (CID 171359083) is (3S)-1-(4-fluorophenyl)-N-(2-quinolin-8-yloxyethyl)pyrrolidin-3-amine.
What is the SMILES notation for (3S)-1-(4-fluorophenyl)-N-(2-quinolin-8-yloxyethyl)pyrrolidin-3-amine?
The canonical SMILES for (3S)-1-(4-fluorophenyl)-N-(2-quinolin-8-yloxyethyl)pyrrolidin-3-amine is Fc1ccc(N2CC[C@H](NCCOc3cccc4cccnc34)C2)cc1.
What is the InChIKey of (3S)-1-(4-fluorophenyl)-N-(2-quinolin-8-yloxyethyl)pyrrolidin-3-amine?
The InChIKey is UBOMBMLIEKFDBZ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22FN3O/c22-17-6-8-19(9-7-17)25-13-10-18(15-25)23-12-14-26-20-5-1-3-16-4-2-11-24-21(16)20/h1-9,11,18,23H,10,12-15H2/t18-/m0/s1.
What are the key properties of (3S)-1-(4-fluorophenyl)-N-(2-quinolin-8-yloxyethyl)pyrrolidin-3-amine?
(3S)-1-(4-fluorophenyl)-N-(2-quinolin-8-yloxyethyl)pyrrolidin-3-amine has a molecular weight of 351.43 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorophenyl)-N-(2-quinolin-8-yloxyethyl)pyrrolidin-3-amine is sourced from PubChem (CID 171359083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).