1-[3-[[(2'S,4R)-2-ethyl-2'-fluorospiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one

C21H31FN2O3S — CID 169140310

About 1-[3-[[(2'S,4R)-2-ethyl-2'-fluorospiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one

1-[3-[[(2'S,4R)-2-ethyl-2'-fluorospiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 169140310) has the molecular formula C21H31FN2O3S and a molecular weight of 410.56 g/mol. Its IUPAC name is 1-[3-[[(2'S,4R)-2-ethyl-2'-fluorospiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

• Compound Name: 1-[3-[[(2'S,4R)-2-ethyl-2'-fluorospiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one
• PubChem CID: 169140310
• Molecular Formula: C21H31FN2O3S
• Molecular Weight: 410.56 g/mol
• Exact Mass: 410.20
• IUPAC Name: 1-[3-[[(2'S,4R)-2-ethyl-2'-fluorospiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one
• SMILES: CCc1cc2c(s1)CCO[C@@]21CCN(CC2CN(C(=O)C(C)(C)O)C2)[C@@H](F)C1
• InChI: InChI=1S/C21H31FN2O3S/c1-4-15-9-16-17(28-15)5-8-27-21(16)6-7-23(18(22)10-21)11-14-12-24(13-14)19(25)20(2,3)26/h9,14,18,26H,4-8,10-13H2,1-3H3/t18-,21-/m1/s1
• InChIKey: GDMRYBZFFLBSBN-WIYYLYMNSA-N
• XLogP: 2.70
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.56
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2'S,4R)-2-ethyl-2'-fluorospiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one?

The IUPAC name of 1-[3-[[(2'S,4R)-2-ethyl-2'-fluorospiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one (CID 169140310) is 1-[3-[[(2'S,4R)-2-ethyl-2'-fluorospiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one.

What is the SMILES notation for 1-[3-[[(2'S,4R)-2-ethyl-2'-fluorospiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one?

The canonical SMILES for 1-[3-[[(2'S,4R)-2-ethyl-2'-fluorospiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one is CCc1cc2c(s1)CCO[C@@]21CCN(CC2CN(C(=O)C(C)(C)O)C2)[C@@H](F)C1.

What is the InChIKey of 1-[3-[[(2'S,4R)-2-ethyl-2'-fluorospiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one?

The InChIKey is GDMRYBZFFLBSBN-WIYYLYMNSA-N. The full InChI is InChI=1S/C21H31FN2O3S/c1-4-15-9-16-17(28-15)5-8-27-21(16)6-7-23(18(22)10-21)11-14-12-24(13-14)19(25)20(2,3)26/h9,14,18,26H,4-8,10-13H2,1-3H3/t18-,21-/m1/s1.

What are the key properties of 1-[3-[[(2'S,4R)-2-ethyl-2'-fluorospiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one?

1-[3-[[(2'S,4R)-2-ethyl-2'-fluorospiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 410.56 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(2'S,4R)-2-ethyl-2'-fluorospiro[6,7-dihydrothieno[3,2-c]pyran-4,4'-piperidine]-1'-yl]methyl]azetidin-1-yl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 169140310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).