2-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,9-diazaspiro[4.7]dodecane

C35H41F4N3O — CID 164924255

About 2-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,9-diazaspiro[4.7]dodecane

2-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,9-diazaspiro[4.7]dodecane (PubChem CID 164924255) has the molecular formula C35H41F4N3O and a molecular weight of 595.73 g/mol. Its IUPAC name is 2-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,9-diazaspiro[4.7]dodecane.

Molecular Properties

• Compound Name: 2-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,9-diazaspiro[4.7]dodecane
• PubChem CID: 164924255
• Molecular Formula: C35H41F4N3O
• Molecular Weight: 595.73 g/mol
• Exact Mass: 595.32
• IUPAC Name: 2-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,9-diazaspiro[4.7]dodecane
• SMILES: CC(F)(F)CN1CCc2cc(OCc3ccccc3)ccc2C1c1c(F)cc(N2CCC3(CCCNCCC3)C2)cc1F
• InChI: InChI=1S/C35H41F4N3O/c1-34(38,39)23-42-17-11-26-19-28(43-22-25-7-3-2-4-8-25)9-10-29(26)33(42)32-30(36)20-27(21-31(32)37)41-18-14-35(24-41)12-5-15-40-16-6-13-35/h2-4,7-10,19-21,33,40H,5-6,11-18,22-24H2,1H3
• InChIKey: SXKWLAVKZGPNKO-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 27.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.73
LogP ≤ 5	7.51
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 2-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,9-diazaspiro[4.7]dodecane?

The IUPAC name of 2-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,9-diazaspiro[4.7]dodecane (CID 164924255) is 2-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,9-diazaspiro[4.7]dodecane.

What is the SMILES notation for 2-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,9-diazaspiro[4.7]dodecane?

The canonical SMILES for 2-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,9-diazaspiro[4.7]dodecane is CC(F)(F)CN1CCc2cc(OCc3ccccc3)ccc2C1c1c(F)cc(N2CCC3(CCCNCCC3)C2)cc1F.

What is the InChIKey of 2-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,9-diazaspiro[4.7]dodecane?

The InChIKey is SXKWLAVKZGPNKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F4N3O/c1-34(38,39)23-42-17-11-26-19-28(43-22-25-7-3-2-4-8-25)9-10-29(26)33(42)32-30(36)20-27(21-31(32)37)41-18-14-35(24-41)12-5-15-40-16-6-13-35/h2-4,7-10,19-21,33,40H,5-6,11-18,22-24H2,1H3.

What are the key properties of 2-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,9-diazaspiro[4.7]dodecane?

2-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,9-diazaspiro[4.7]dodecane has a molecular weight of 595.73 g/mol, XLogP of 7.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(2,2-difluoropropyl)-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,9-diazaspiro[4.7]dodecane is sourced from PubChem (CID 164924255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).