2-[4-[(3R)-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[5.5]undecane

C35H41F4N3O — CID 164923956

About 2-[4-[(3R)-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[5.5]undecane

2-[4-[(3R)-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[5.5]undecane (PubChem CID 164923956) has the molecular formula C35H41F4N3O and a molecular weight of 595.73 g/mol. Its IUPAC name is 2-[4-[(3R)-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[5.5]undecane.

Molecular Properties

• Compound Name: 2-[4-[(3R)-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[5.5]undecane
• PubChem CID: 164923956
• Molecular Formula: C35H41F4N3O
• Molecular Weight: 595.73 g/mol
• Exact Mass: 595.32
• IUPAC Name: 2-[4-[(3R)-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[5.5]undecane
• SMILES: C[C@@H]1Cc2cc(OCc3ccccc3)ccc2C(c2c(F)cc(N3CCCC4(CCCNC4)C3)cc2F)N1CC(C)(F)F
• InChI: InChI=1S/C35H41F4N3O/c1-24-16-26-17-28(43-20-25-8-4-3-5-9-25)10-11-29(26)33(42(24)22-34(2,38)39)32-30(36)18-27(19-31(32)37)41-15-7-13-35(23-41)12-6-14-40-21-35/h3-5,8-11,17-19,24,33,40H,6-7,12-16,20-23H2,1-2H3/t24-,33?,35?/m1/s1
• InChIKey: IUUSCYSQPARGLB-CZQCFENPSA-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-[(3R)-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[5.5]undecane?

The IUPAC name of 2-[4-[(3R)-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[5.5]undecane (CID 164923956) is 2-[4-[(3R)-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[5.5]undecane.

What is the SMILES notation for 2-[4-[(3R)-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[5.5]undecane?

The canonical SMILES for 2-[4-[(3R)-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[5.5]undecane is C[C@@H]1Cc2cc(OCc3ccccc3)ccc2C(c2c(F)cc(N3CCCC4(CCCNC4)C3)cc2F)N1CC(C)(F)F.

What is the InChIKey of 2-[4-[(3R)-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[5.5]undecane?

The InChIKey is IUUSCYSQPARGLB-CZQCFENPSA-N. The full InChI is InChI=1S/C35H41F4N3O/c1-24-16-26-17-28(43-20-25-8-4-3-5-9-25)10-11-29(26)33(42(24)22-34(2,38)39)32-30(36)18-27(19-31(32)37)41-15-7-13-35(23-41)12-6-14-40-21-35/h3-5,8-11,17-19,24,33,40H,6-7,12-16,20-23H2,1-2H3/t24-,33?,35?/m1/s1.

What are the key properties of 2-[4-[(3R)-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[5.5]undecane?

2-[4-[(3R)-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[5.5]undecane 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-[(3R)-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,8-diazaspiro[5.5]undecane is sourced from PubChem (CID 164923956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).