(3R)-1-[4-(2,6-diazaspiro[3.4]octan-6-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline

C33H38F3N3O — CID 164923974

About (3R)-1-[4-(2,6-diazaspiro[3.4]octan-6-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline

(3R)-1-[4-(2,6-diazaspiro[3.4]octan-6-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 164923974) has the molecular formula C33H38F3N3O and a molecular weight of 549.68 g/mol. Its IUPAC name is (3R)-1-[4-(2,6-diazaspiro[3.4]octan-6-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: (3R)-1-[4-(2,6-diazaspiro[3.4]octan-6-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
• PubChem CID: 164923974
• Molecular Formula: C33H38F3N3O
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.30
• IUPAC Name: (3R)-1-[4-(2,6-diazaspiro[3.4]octan-6-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
• SMILES: C[C@@H]1Cc2cc(OCc3ccccc3)ccc2C(c2c(F)cc(N3CCC4(CNC4)C3)cc2F)N1CC(C)(C)F
• InChI: InChI=1S/C33H38F3N3O/c1-22-13-24-14-26(40-17-23-7-5-4-6-8-23)9-10-27(24)31(39(22)20-32(2,3)36)30-28(34)15-25(16-29(30)35)38-12-11-33(21-38)18-37-19-33/h4-10,14-16,22,31,37H,11-13,17-21H2,1-3H3/t22-,31?/m1/s1
• InChIKey: AQHYKOCNELKGMZ-HJZHLRNFSA-N
• XLogP: 6.43
• TPSA: 27.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	6.43
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 (3R)-1-[4-(2,6-diazaspiro[3.4]octan-6-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?

The IUPAC name of (3R)-1-[4-(2,6-diazaspiro[3.4]octan-6-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline (CID 164923974) is (3R)-1-[4-(2,6-diazaspiro[3.4]octan-6-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for (3R)-1-[4-(2,6-diazaspiro[3.4]octan-6-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for (3R)-1-[4-(2,6-diazaspiro[3.4]octan-6-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline is C[C@@H]1Cc2cc(OCc3ccccc3)ccc2C(c2c(F)cc(N3CCC4(CNC4)C3)cc2F)N1CC(C)(C)F.

What is the InChIKey of (3R)-1-[4-(2,6-diazaspiro[3.4]octan-6-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?

The InChIKey is AQHYKOCNELKGMZ-HJZHLRNFSA-N. The full InChI is InChI=1S/C33H38F3N3O/c1-22-13-24-14-26(40-17-23-7-5-4-6-8-23)9-10-27(24)31(39(22)20-32(2,3)36)30-28(34)15-25(16-29(30)35)38-12-11-33(21-38)18-37-19-33/h4-10,14-16,22,31,37H,11-13,17-21H2,1-3H3/t22-,31?/m1/s1.

What are the key properties of (3R)-1-[4-(2,6-diazaspiro[3.4]octan-6-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?

(3R)-1-[4-(2,6-diazaspiro[3.4]octan-6-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 549.68 g/mol, XLogP of 6.43, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[4-(2,6-diazaspiro[3.4]octan-6-yl)-2,6-difluorophenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 164923974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).