11-(3-fluoro-2-pyridinyl)-2-(oxan-4-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

C23H30F7N3O6 — CID 155863191

About 11-(3-fluoro-2-pyridinyl)-2-(oxan-4-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)

11-(3-fluoro-2-pyridinyl)-2-(oxan-4-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155863191) has the molecular formula C23H30F7N3O6 and a molecular weight of 577.49 g/mol. Its IUPAC name is 11-(3-fluoro-2-pyridinyl)-2-(oxan-4-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 11-(3-fluoro-2-pyridinyl)-2-(oxan-4-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155863191
• Molecular Formula: C23H30F7N3O6
• Molecular Weight: 577.49 g/mol
• Exact Mass: 577.20
• IUPAC Name: 11-(3-fluoro-2-pyridinyl)-2-(oxan-4-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)
• SMILES: Fc1cccnc1N1CCOCC2(CCCN(C3CCOCC3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H28FN3O2.2C2HF3O2/c20-17-3-1-7-21-18(17)23-9-12-25-15-19(14-23)6-2-8-22(13-19)16-4-10-24-11-5-16;2*3-2(4,5)1(6)7/h1,3,7,16H,2,4-6,8-15H2;2*(H,6,7)
• InChIKey: SKPHRPVEUCQEMG-UHFFFAOYSA-N
• XLogP: 3.59
• TPSA: 112.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.49
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 11-(3-fluoro-2-pyridinyl)-2-(oxan-4-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 11-(3-fluoro-2-pyridinyl)-2-(oxan-4-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) (CID 155863191) is 11-(3-fluoro-2-pyridinyl)-2-(oxan-4-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 11-(3-fluoro-2-pyridinyl)-2-(oxan-4-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 11-(3-fluoro-2-pyridinyl)-2-(oxan-4-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is Fc1cccnc1N1CCOCC2(CCCN(C3CCOCC3)C2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 11-(3-fluoro-2-pyridinyl)-2-(oxan-4-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is SKPHRPVEUCQEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FN3O2.2C2HF3O2/c20-17-3-1-7-21-18(17)23-9-12-25-15-19(14-23)6-2-8-22(13-19)16-4-10-24-11-5-16;2*3-2(4,5)1(6)7/h1,3,7,16H,2,4-6,8-15H2;2*(H,6,7).

What are the key properties of 11-(3-fluoro-2-pyridinyl)-2-(oxan-4-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid)?

11-(3-fluoro-2-pyridinyl)-2-(oxan-4-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 577.49 g/mol, XLogP of 3.59, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3-fluoro-2-pyridinyl)-2-(oxan-4-yl)-8-oxa-2,11-diazaspiro[5.6]dodecane;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155863191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).