2-(oxan-4-ylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)

C22H28F6N2O6 — CID 155829006

About 2-(oxan-4-ylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)

2-(oxan-4-ylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829006) has the molecular formula C22H28F6N2O6 and a molecular weight of 530.46 g/mol. Its IUPAC name is 2-(oxan-4-ylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-(oxan-4-ylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155829006
• Molecular Formula: C22H28F6N2O6
• Molecular Weight: 530.46 g/mol
• Exact Mass: 530.19
• IUPAC Name: 2-(oxan-4-ylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: C=CCOCc1cncc2c1CCN(CC1CCOCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H26N2O2.2C2HF3O2/c1-2-7-22-14-17-11-19-10-16-13-20(6-3-18(16)17)12-15-4-8-21-9-5-15;2*3-2(4,5)1(6)7/h2,10-11,15H,1,3-9,12-14H2;2*(H,6,7)
• InChIKey: LFXIQLCZYNKSJL-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 109.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.46
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-4-ylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-(oxan-4-ylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) (CID 155829006) is 2-(oxan-4-ylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-(oxan-4-ylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-(oxan-4-ylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) is C=CCOCc1cncc2c1CCN(CC1CCOCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-(oxan-4-ylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LFXIQLCZYNKSJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O2.2C2HF3O2/c1-2-7-22-14-17-11-19-10-16-13-20(6-3-18(16)17)12-15-4-8-21-9-5-15;2*3-2(4,5)1(6)7/h2,10-11,15H,1,3-9,12-14H2;2*(H,6,7).

What are the key properties of 2-(oxan-4-ylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)?

2-(oxan-4-ylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 530.46 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(oxan-4-ylmethyl)-5-(prop-2-enoxymethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).