1-[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid

C18H22F4N2O6 — CID 155824886

About 1-[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid

1-[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 155824886) has the molecular formula C18H22F4N2O6 and a molecular weight of 438.37 g/mol. Its IUPAC name is 1-[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 1-[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155824886
• Molecular Formula: C18H22F4N2O6
• Molecular Weight: 438.37 g/mol
• Exact Mass: 438.14
• IUPAC Name: 1-[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
• SMILES: COCCC(=O)N1CCOC2CCC1C2Oc1ncccc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H21FN2O4.C2HF3O2/c1-21-9-6-14(20)19-8-10-22-13-5-4-12(19)15(13)23-16-11(17)3-2-7-18-16;3-2(4,5)1(6)7/h2-3,7,12-13,15H,4-6,8-10H2,1H3;(H,6,7)
• InChIKey: JINPXPCJEFSUME-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 98.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.37
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 1-[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid (CID 155824886) is 1-[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 1-[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 1-[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid is COCCC(=O)N1CCOC2CCC1C2Oc1ncccc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 1-[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?

The InChIKey is JINPXPCJEFSUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O4.C2HF3O2/c1-21-9-6-14(20)19-8-10-22-13-5-4-12(19)15(13)23-16-11(17)3-2-7-18-16;3-2(4,5)1(6)7/h2-3,7,12-13,15H,4-6,8-10H2,1H3;(H,6,7).

What are the key properties of 1-[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?

1-[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 438.37 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[(3-fluoro-2-pyridinyl)oxy]-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155824886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).