2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide

C22H31FN2O4 — CID 54657831

About 2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide

2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide (PubChem CID 54657831) has the molecular formula C22H31FN2O4 and a molecular weight of 406.50 g/mol. Its IUPAC name is 2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide.

Molecular Properties

• Compound Name: 2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
• PubChem CID: 54657831
• Molecular Formula: C22H31FN2O4
• Molecular Weight: 406.50 g/mol
• Exact Mass: 406.23
• IUPAC Name: 2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide
• SMILES: O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2F)O1)NC1CCC1
• InChI: InChI=1S/C22H31FN2O4/c23-19-7-2-1-4-15(19)11-25-12-17(26)13-28-14-21-20(25)9-8-18(29-21)10-22(27)24-16-5-3-6-16/h1-2,4,7,16-18,20-21,26H,3,5-6,8-14H2,(H,24,27)/t17-,18-,20-,21+/m0/s1
• InChIKey: LTCDBOWOUBSGLM-JYAXBFRTSA-N
• XLogP: 1.99
• TPSA: 71.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.50
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide?

The IUPAC name of 2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide (CID 54657831) is 2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide.

What is the SMILES notation for 2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide?

The canonical SMILES for 2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide is O=C(C[C@@H]1CC[C@H]2[C@@H](COC[C@@H](O)CN2Cc2ccccc2F)O1)NC1CCC1.

What is the InChIKey of 2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide?

The InChIKey is LTCDBOWOUBSGLM-JYAXBFRTSA-N. The full InChI is InChI=1S/C22H31FN2O4/c23-19-7-2-1-4-15(19)11-25-12-17(26)13-28-14-21-20(25)9-8-18(29-21)10-22(27)24-16-5-3-6-16/h1-2,4,7,16-18,20-21,26H,3,5-6,8-14H2,(H,24,27)/t17-,18-,20-,21+/m0/s1.

What are the key properties of 2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide?

2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide has a molecular weight of 406.50 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S,6aS,8S,10aS)-1-[(2-fluorophenyl)methyl]-3-hydroxy-3,4,6,6a,8,9,10,10a-octahydro-2H-pyrano[2,3-c][1,5]oxazocin-8-yl]-N-cyclobutylacetamide is sourced from PubChem (CID 54657831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).