(3R)-1-[4-(2,7-diazaspiro[3.4]octan-2-yl)-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline

C32H35F4N3O — CID 164922945

About (3R)-1-[4-(2,7-diazaspiro[3.4]octan-2-yl)-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline

(3R)-1-[4-(2,7-diazaspiro[3.4]octan-2-yl)-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline (PubChem CID 164922945) has the molecular formula C32H35F4N3O and a molecular weight of 553.64 g/mol. Its IUPAC name is (3R)-1-[4-(2,7-diazaspiro[3.4]octan-2-yl)-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline.

Molecular Properties

• Compound Name: (3R)-1-[4-(2,7-diazaspiro[3.4]octan-2-yl)-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
• PubChem CID: 164922945
• Molecular Formula: C32H35F4N3O
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.27
• IUPAC Name: (3R)-1-[4-(2,7-diazaspiro[3.4]octan-2-yl)-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline
• SMILES: C[C@@H]1Cc2cc(OCc3ccccc3)ccc2C(c2c(F)cc(N3CC4(CCNC4)C3)cc2F)N1CC(C)(F)F
• InChI: InChI=1S/C32H35F4N3O/c1-21-12-23-13-25(40-16-22-6-4-3-5-7-22)8-9-26(23)30(39(21)18-31(2,35)36)29-27(33)14-24(15-28(29)34)38-19-32(20-38)10-11-37-17-32/h3-9,13-15,21,30,37H,10-12,16-20H2,1-2H3/t21-,30?/m1/s1
• InChIKey: NGNCEXPERZPLAY-BPADPFCFSA-N
• XLogP: 6.33
• 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	553.64
LogP ≤ 5	6.33
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-(2,7-diazaspiro[3.4]octan-2-yl)-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?

The IUPAC name of (3R)-1-[4-(2,7-diazaspiro[3.4]octan-2-yl)-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline (CID 164922945) is (3R)-1-[4-(2,7-diazaspiro[3.4]octan-2-yl)-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline.

What is the SMILES notation for (3R)-1-[4-(2,7-diazaspiro[3.4]octan-2-yl)-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?

The canonical SMILES for (3R)-1-[4-(2,7-diazaspiro[3.4]octan-2-yl)-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline is C[C@@H]1Cc2cc(OCc3ccccc3)ccc2C(c2c(F)cc(N3CC4(CCNC4)C3)cc2F)N1CC(C)(F)F.

What is the InChIKey of (3R)-1-[4-(2,7-diazaspiro[3.4]octan-2-yl)-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?

The InChIKey is NGNCEXPERZPLAY-BPADPFCFSA-N. The full InChI is InChI=1S/C32H35F4N3O/c1-21-12-23-13-25(40-16-22-6-4-3-5-7-22)8-9-26(23)30(39(21)18-31(2,35)36)29-27(33)14-24(15-28(29)34)38-19-32(20-38)10-11-37-17-32/h3-9,13-15,21,30,37H,10-12,16-20H2,1-2H3/t21-,30?/m1/s1.

What are the key properties of (3R)-1-[4-(2,7-diazaspiro[3.4]octan-2-yl)-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline?

(3R)-1-[4-(2,7-diazaspiro[3.4]octan-2-yl)-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline has a molecular weight of 553.64 g/mol, XLogP of 6.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[4-(2,7-diazaspiro[3.4]octan-2-yl)-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3-methyl-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 164922945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).