9-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-2-azaspiro[4.7]dodecane

C36H42F4N2O2 — CID 164923648

About 9-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-2-azaspiro[4.7]dodecane

9-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-2-azaspiro[4.7]dodecane (PubChem CID 164923648) has the molecular formula C36H42F4N2O2 and a molecular weight of 610.74 g/mol. Its IUPAC name is 9-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-2-azaspiro[4.7]dodecane.

Molecular Properties

• Compound Name: 9-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-2-azaspiro[4.7]dodecane
• PubChem CID: 164923648
• Molecular Formula: C36H42F4N2O2
• Molecular Weight: 610.74 g/mol
• Exact Mass: 610.32
• IUPAC Name: 9-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-2-azaspiro[4.7]dodecane
• SMILES: C[C@@H]1Cc2cc(OCc3ccccc3)ccc2C(c2c(F)cc(OC3CCCC4(CCC3)CCNC4)cc2F)N1CC(F)F
• InChI: InChI=1S/C36H42F4N2O2/c1-24-17-26-18-28(43-22-25-7-3-2-4-8-25)11-12-30(26)35(42(24)21-33(39)40)34-31(37)19-29(20-32(34)38)44-27-9-5-13-36(14-6-10-27)15-16-41-23-36/h2-4,7-8,11-12,18-20,24,27,33,35,41H,5-6,9-10,13-17,21-23H2,1H3/t24-,27?,35?,36?/m1/s1
• InChIKey: LAQBMHQQXSUZQJ-CRPDWNFDSA-N
• XLogP: 8.23
• TPSA: 33.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.74
LogP ≤ 5	8.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-2-azaspiro[4.7]dodecane?

The IUPAC name of 9-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-2-azaspiro[4.7]dodecane (CID 164923648) is 9-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-2-azaspiro[4.7]dodecane.

What is the SMILES notation for 9-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-2-azaspiro[4.7]dodecane?

The canonical SMILES for 9-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-2-azaspiro[4.7]dodecane is C[C@@H]1Cc2cc(OCc3ccccc3)ccc2C(c2c(F)cc(OC3CCCC4(CCC3)CCNC4)cc2F)N1CC(F)F.

What is the InChIKey of 9-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-2-azaspiro[4.7]dodecane?

The InChIKey is LAQBMHQQXSUZQJ-CRPDWNFDSA-N. The full InChI is InChI=1S/C36H42F4N2O2/c1-24-17-26-18-28(43-22-25-7-3-2-4-8-25)11-12-30(26)35(42(24)21-33(39)40)34-31(37)19-29(20-32(34)38)44-27-9-5-13-36(14-6-10-27)15-16-41-23-36/h2-4,7-8,11-12,18-20,24,27,33,35,41H,5-6,9-10,13-17,21-23H2,1H3/t24-,27?,35?,36?/m1/s1.

What are the key properties of 9-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-2-azaspiro[4.7]dodecane?

9-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-2-azaspiro[4.7]dodecane has a molecular weight of 610.74 g/mol, XLogP of 8.23, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[(3R)-2-(2,2-difluoroethyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenoxy]-2-azaspiro[4.7]dodecane is sourced from PubChem (CID 164923648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).