1-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline

C31H33F4N3O — CID 164922861

About 1-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline

1-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 164922861) has the molecular formula C31H33F4N3O and a molecular weight of 539.62 g/mol. Its IUPAC name is 1-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: 1-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
• PubChem CID: 164922861
• Molecular Formula: C31H33F4N3O
• Molecular Weight: 539.62 g/mol
• Exact Mass: 539.26
• IUPAC Name: 1-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
• SMILES: Fc1cc(N2CCC3(CC2)CNC3)cc(F)c1C1c2ccc(OCc3ccccc3)cc2CCN1CC(F)F
• InChI: InChI=1S/C31H33F4N3O/c32-26-15-23(37-12-9-31(10-13-37)19-36-20-31)16-27(33)29(26)30-25-7-6-24(39-18-21-4-2-1-3-5-21)14-22(25)8-11-38(30)17-28(34)35/h1-7,14-16,28,30,36H,8-13,17-20H2
• InChIKey: AZCMYOBMPXJBHF-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 27.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.62
LogP ≤ 5	5.95
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 1-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?

The IUPAC name of 1-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline (CID 164922861) is 1-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for 1-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for 1-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline is Fc1cc(N2CCC3(CC2)CNC3)cc(F)c1C1c2ccc(OCc3ccccc3)cc2CCN1CC(F)F.

What is the InChIKey of 1-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?

The InChIKey is AZCMYOBMPXJBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F4N3O/c32-26-15-23(37-12-9-31(10-13-37)19-36-20-31)16-27(33)29(26)30-25-7-6-24(39-18-21-4-2-1-3-5-21)14-22(25)8-11-38(30)17-28(34)35/h1-7,14-16,28,30,36H,8-13,17-20H2.

What are the key properties of 1-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?

1-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 539.62 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,7-diazaspiro[3.5]nonan-7-yl)-2,6-difluorophenyl]-2-(2,2-difluoroethyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 164922861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).