1-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-piperidin-1-ylethanone

C22H32FN3O2 — CID 124955447

About 1-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-piperidin-1-ylethanone

1-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-piperidin-1-ylethanone (PubChem CID 124955447) has the molecular formula C22H32FN3O2 and a molecular weight of 389.52 g/mol. Its IUPAC name is 1-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-piperidin-1-ylethanone.

Molecular Properties

• Compound Name: 1-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-piperidin-1-ylethanone
• PubChem CID: 124955447
• Molecular Formula: C22H32FN3O2
• Molecular Weight: 389.52 g/mol
• Exact Mass: 389.25
• IUPAC Name: 1-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-piperidin-1-ylethanone
• SMILES: CN(c1ccc(F)cc1)[C@@H]1COC2(CCN(C(=O)CN3CCCCC3)CC2)C1
• InChI: InChI=1S/C22H32FN3O2/c1-24(19-7-5-18(23)6-8-19)20-15-22(28-17-20)9-13-26(14-10-22)21(27)16-25-11-3-2-4-12-25/h5-8,20H,2-4,9-17H2,1H3/t20-/m0/s1
• InChIKey: FJYLATFOBOPMNJ-FQEVSTJZSA-N
• XLogP: 2.90
• TPSA: 36.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.52
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-piperidin-1-ylethanone?

The IUPAC name of 1-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-piperidin-1-ylethanone (CID 124955447) is 1-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-piperidin-1-ylethanone.

What is the SMILES notation for 1-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-piperidin-1-ylethanone?

The canonical SMILES for 1-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-piperidin-1-ylethanone is CN(c1ccc(F)cc1)[C@@H]1COC2(CCN(C(=O)CN3CCCCC3)CC2)C1.

What is the InChIKey of 1-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-piperidin-1-ylethanone?

The InChIKey is FJYLATFOBOPMNJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H32FN3O2/c1-24(19-7-5-18(23)6-8-19)20-15-22(28-17-20)9-13-26(14-10-22)21(27)16-25-11-3-2-4-12-25/h5-8,20H,2-4,9-17H2,1H3/t20-/m0/s1.

What are the key properties of 1-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-piperidin-1-ylethanone?

1-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-piperidin-1-ylethanone has a molecular weight of 389.52 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-(4-fluoro-N-methylanilino)-1-oxa-8-azaspiro[4.5]decan-8-yl]-2-piperidin-1-ylethanone is sourced from PubChem (CID 124955447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).