N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine;7-oxabicyclo[4.1.0]hepta-1,3,5-triene

C33H30FN3O — CID 19079526

About N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine;7-oxabicyclo[4.1.0]hepta-1,3,5-triene

N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine;7-oxabicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 19079526) has the molecular formula C33H30FN3O and a molecular weight of 503.62 g/mol. Its IUPAC name is N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine;7-oxabicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

• Compound Name: N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
• PubChem CID: 19079526
• Molecular Formula: C33H30FN3O
• Molecular Weight: 503.62 g/mol
• Exact Mass: 503.24
• IUPAC Name: N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
• SMILES: CC(C)N(Cc1cncc(-c2ccccc2)c1)Cc1cncc(-c2ccc(F)cc2)c1.c1ccc2c(c1)O2
• InChI: InChI=1S/C27H26FN3.C6H4O/c1-20(2)31(18-21-12-25(16-29-14-21)23-6-4-3-5-7-23)19-22-13-26(17-30-15-22)24-8-10-27(28)11-9-24;1-2-4-6-5(3-1)7-6/h3-17,20H,18-19H2,1-2H3;1-4H
• InChIKey: LPSRGJUNQAQTRN-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 41.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.62
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?

The IUPAC name of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine;7-oxabicyclo[4.1.0]hepta-1,3,5-triene (CID 19079526) is N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine;7-oxabicyclo[4.1.0]hepta-1,3,5-triene.

What is the SMILES notation for N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?

The canonical SMILES for N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine;7-oxabicyclo[4.1.0]hepta-1,3,5-triene is CC(C)N(Cc1cncc(-c2ccccc2)c1)Cc1cncc(-c2ccc(F)cc2)c1.c1ccc2c(c1)O2.

What is the InChIKey of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?

The InChIKey is LPSRGJUNQAQTRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3.C6H4O/c1-20(2)31(18-21-12-25(16-29-14-21)23-6-4-3-5-7-23)19-22-13-26(17-30-15-22)24-8-10-27(28)11-9-24;1-2-4-6-5(3-1)7-6/h3-17,20H,18-19H2,1-2H3;1-4H.

What are the key properties of N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?

N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine;7-oxabicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 503.62 g/mol, XLogP of 8.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(4-fluorophenyl)-3-pyridinyl]methyl]-N-[(5-phenyl-3-pyridinyl)methyl]propan-2-amine;7-oxabicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 19079526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).