[5-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)

C23H31F6N3O7 — CID 118746543

About [5-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)

[5-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746543) has the molecular formula C23H31F6N3O7 and a molecular weight of 575.50 g/mol. Its IUPAC name is [5-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [5-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746543
• Molecular Formula: C23H31F6N3O7
• Molecular Weight: 575.50 g/mol
• Exact Mass: 575.21
• IUPAC Name: [5-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)CCOCc1cncc2c1CCN(C(=O)C1CCOCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H29N3O3.2C2HF3O2/c1-21(2)7-10-25-14-17-12-20-11-16-13-22(6-3-18(16)17)19(23)15-4-8-24-9-5-15;2*3-2(4,5)1(6)7/h11-12,15H,3-10,13-14H2,1-2H3;2*(H,6,7)
• InChIKey: BCBJYWSFOIPIIW-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 129.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.50
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [5-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) (CID 118746543) is [5-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [5-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [5-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) is CN(C)CCOCc1cncc2c1CCN(C(=O)C1CCOCC1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [5-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BCBJYWSFOIPIIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O3.2C2HF3O2/c1-21(2)7-10-25-14-17-12-20-11-16-13-22(6-3-18(16)17)19(23)15-4-8-24-9-5-15;2*3-2(4,5)1(6)7/h11-12,15H,3-10,13-14H2,1-2H3;2*(H,6,7).

What are the key properties of [5-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid)?

[5-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 575.50 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-(dimethylamino)ethoxymethyl]-3,4-dihydro-1H-2,7-naphthyridin-2-yl]-(oxan-4-yl)methanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).