8-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2,8-diazaspiro[3.6]decane

C35H42F3N3O — CID 164924175

About 8-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2,8-diazaspiro[3.6]decane

8-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2,8-diazaspiro[3.6]decane (PubChem CID 164924175) has the molecular formula C35H42F3N3O and a molecular weight of 577.74 g/mol. Its IUPAC name is 8-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2,8-diazaspiro[3.6]decane.

Molecular Properties

• Compound Name: 8-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2,8-diazaspiro[3.6]decane
• PubChem CID: 164924175
• Molecular Formula: C35H42F3N3O
• Molecular Weight: 577.74 g/mol
• Exact Mass: 577.33
• IUPAC Name: 8-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2,8-diazaspiro[3.6]decane
• SMILES: C[C@@H]1Cc2cc(OCc3ccccc3)ccc2C(c2c(F)cc(N3CCCC4(CC3)CNC4)cc2F)N1CC(C)(C)F
• InChI: InChI=1S/C35H42F3N3O/c1-24-16-26-17-28(42-20-25-8-5-4-6-9-25)10-11-29(26)33(41(24)23-34(2,3)38)32-30(36)18-27(19-31(32)37)40-14-7-12-35(13-15-40)21-39-22-35/h4-6,8-11,17-19,24,33,39H,7,12-16,20-23H2,1-3H3/t24-,33?/m1/s1
• InChIKey: PRSIYICSIQWXML-HVQYUPJGSA-N
• XLogP: 7.21
• TPSA: 27.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.74
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2,8-diazaspiro[3.6]decane?

The IUPAC name of 8-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2,8-diazaspiro[3.6]decane (CID 164924175) is 8-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2,8-diazaspiro[3.6]decane.

What is the SMILES notation for 8-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2,8-diazaspiro[3.6]decane?

The canonical SMILES for 8-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2,8-diazaspiro[3.6]decane is C[C@@H]1Cc2cc(OCc3ccccc3)ccc2C(c2c(F)cc(N3CCCC4(CC3)CNC4)cc2F)N1CC(C)(C)F.

What is the InChIKey of 8-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2,8-diazaspiro[3.6]decane?

The InChIKey is PRSIYICSIQWXML-HVQYUPJGSA-N. The full InChI is InChI=1S/C35H42F3N3O/c1-24-16-26-17-28(42-20-25-8-5-4-6-9-25)10-11-29(26)33(41(24)23-34(2,3)38)32-30(36)18-27(19-31(32)37)40-14-7-12-35(13-15-40)21-39-22-35/h4-6,8-11,17-19,24,33,39H,7,12-16,20-23H2,1-3H3/t24-,33?/m1/s1.

What are the key properties of 8-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2,8-diazaspiro[3.6]decane?

8-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2,8-diazaspiro[3.6]decane has a molecular weight of 577.74 g/mol, XLogP of 7.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3,5-difluoro-4-[(3R)-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-2,8-diazaspiro[3.6]decane is sourced from PubChem (CID 164924175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).