2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-morpholin-4-ylphenyl)methyl]ethanamine

C29H34FN3O — CID 59323187

IUPAC2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-morpholin-4-ylphenyl)methyl]ethanamine
SMILESFc1ccc(CC2Cc3ccccc3CN2CCNCc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C29H34FN3O/c30-27-9-5-23(6-10-27)19-29-20-25-3-1-2-4-26(25)22-33(29)14-13-31-21-24-7-11-28(12-8-24)32-15-17-34-18-16-32/h1-12,29,31H,13-22H2
InChIKeyIRVQKCKPOPZQHN-UHFFFAOYSA-N
MW459.61 g/mol
LogP4.42
Rot. Bonds8

About 2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-morpholin-4-ylphenyl)methyl]ethanamine

2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-morpholin-4-ylphenyl)methyl]ethanamine (PubChem CID 59323187) has the molecular formula C29H34FN3O and a molecular weight of 459.61 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-morpholin-4-ylphenyl)methyl]ethanamine.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-morpholin-4-ylphenyl)methyl]ethanamine
PubChem CID59323187
Molecular FormulaC29H34FN3O
Molecular Weight459.61 g/mol
Exact Mass459.27
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-morpholin-4-ylphenyl)methyl]ethanamine
SMILESFc1ccc(CC2Cc3ccccc3CN2CCNCc2ccc(N3CCOCC3)cc2)cc1
InChIInChI=1S/C29H34FN3O/c30-27-9-5-23(6-10-27)19-29-20-25-3-1-2-4-26(25)22-33(29)14-13-31-21-24-7-11-28(12-8-24)32-15-17-34-18-16-32/h1-12,29,31H,13-22H2
InChIKeyIRVQKCKPOPZQHN-UHFFFAOYSA-N
XLogP4.42
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-morpholin-4-ylphenyl)methyl]ethanamine?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-morpholin-4-ylphenyl)methyl]ethanamine (CID 59323187) is 2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-morpholin-4-ylphenyl)methyl]ethanamine.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-morpholin-4-ylphenyl)methyl]ethanamine?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-morpholin-4-ylphenyl)methyl]ethanamine is Fc1ccc(CC2Cc3ccccc3CN2CCNCc2ccc(N3CCOCC3)cc2)cc1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-morpholin-4-ylphenyl)methyl]ethanamine?
The InChIKey is IRVQKCKPOPZQHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O/c30-27-9-5-23(6-10-27)19-29-20-25-3-1-2-4-26(25)22-33(29)14-13-31-21-24-7-11-28(12-8-24)32-15-17-34-18-16-32/h1-12,29,31H,13-22H2.
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-morpholin-4-ylphenyl)methyl]ethanamine?
2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-morpholin-4-ylphenyl)methyl]ethanamine has a molecular weight of 459.61 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-[(4-morpholin-4-ylphenyl)methyl]ethanamine is sourced from PubChem (CID 59323187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).