(6S,8R)-6-[2,6-difluoro-4-[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one

C26H26F6N4O2 — CID 170692321

About (6S,8R)-6-[2,6-difluoro-4-[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one

(6S,8R)-6-[2,6-difluoro-4-[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one (PubChem CID 170692321) has the molecular formula C26H26F6N4O2 and a molecular weight of 540.51 g/mol. Its IUPAC name is (6S,8R)-6-[2,6-difluoro-4-[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one.

Molecular Properties

• Compound Name: (6S,8R)-6-[2,6-difluoro-4-[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one
• PubChem CID: 170692321
• Molecular Formula: C26H26F6N4O2
• Molecular Weight: 540.51 g/mol
• Exact Mass: 540.20
• IUPAC Name: (6S,8R)-6-[2,6-difluoro-4-[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one
• SMILES: C[C@@H]1Cc2c(ccc3[nH]c(=O)oc23)[C@@H](c2c(F)cc(N3CC4(CN(CCF)C4)C3)cc2F)N1CC(F)(F)F
• InChI: InChI=1S/C26H26F6N4O2/c1-14-6-17-16(2-3-20-23(17)38-24(37)33-20)22(36(14)13-26(30,31)32)21-18(28)7-15(8-19(21)29)35-11-25(12-35)9-34(10-25)5-4-27/h2-3,7-8,14,22H,4-6,9-13H2,1H3,(H,33,37)/t14-,22+/m1/s1
• InChIKey: IUFDXTNXXSKWHJ-PEBXRYMYSA-N
• XLogP: 4.39
• TPSA: 55.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.51
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,8R)-6-[2,6-difluoro-4-[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one?

The IUPAC name of (6S,8R)-6-[2,6-difluoro-4-[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one (CID 170692321) is (6S,8R)-6-[2,6-difluoro-4-[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one.

What is the SMILES notation for (6S,8R)-6-[2,6-difluoro-4-[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one?

The canonical SMILES for (6S,8R)-6-[2,6-difluoro-4-[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one is C[C@@H]1Cc2c(ccc3[nH]c(=O)oc23)[C@@H](c2c(F)cc(N3CC4(CN(CCF)C4)C3)cc2F)N1CC(F)(F)F.

What is the InChIKey of (6S,8R)-6-[2,6-difluoro-4-[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one?

The InChIKey is IUFDXTNXXSKWHJ-PEBXRYMYSA-N. The full InChI is InChI=1S/C26H26F6N4O2/c1-14-6-17-16(2-3-20-23(17)38-24(37)33-20)22(36(14)13-26(30,31)32)21-18(28)7-15(8-19(21)29)35-11-25(12-35)9-34(10-25)5-4-27/h2-3,7-8,14,22H,4-6,9-13H2,1H3,(H,33,37)/t14-,22+/m1/s1.

What are the key properties of (6S,8R)-6-[2,6-difluoro-4-[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one?

(6S,8R)-6-[2,6-difluoro-4-[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one has a molecular weight of 540.51 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,8R)-6-[2,6-difluoro-4-[6-(2-fluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]phenyl]-8-methyl-7-(2,2,2-trifluoroethyl)-3,6,8,9-tetrahydro-[1,3]oxazolo[5,4-f]isoquinolin-2-one is sourced from PubChem (CID 170692321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).