2-[7-[4-[2-(2,2-difluoroethyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetaldehyde;ethane

C28H35F4N3O2 — CID 164924599

About 2-[7-[4-[2-(2,2-difluoroethyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetaldehyde;ethane

2-[7-[4-[2-(2,2-difluoroethyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetaldehyde;ethane (PubChem CID 164924599) has the molecular formula C28H35F4N3O2 and a molecular weight of 521.60 g/mol. Its IUPAC name is 2-[7-[4-[2-(2,2-difluoroethyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetaldehyde;ethane.

Molecular Properties

• Compound Name: 2-[7-[4-[2-(2,2-difluoroethyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetaldehyde;ethane
• PubChem CID: 164924599
• Molecular Formula: C28H35F4N3O2
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.27
• IUPAC Name: 2-[7-[4-[2-(2,2-difluoroethyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetaldehyde;ethane
• SMILES: CC.O=CCN1CC2(CCN(c3cc(F)c(C4c5ccc(O)cc5CCN4CC(F)F)c(F)c3)CC2)C1
• InChI: InChI=1S/C26H29F4N3O2.C2H6/c27-21-12-18(32-7-4-26(5-8-32)15-31(16-26)9-10-34)13-22(28)24(21)25-20-2-1-19(35)11-17(20)3-6-33(25)14-23(29)30;1-2/h1-2,10-13,23,25,35H,3-9,14-16H2;1-2H3
• InChIKey: IZMSDPBSARRJDZ-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 47.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[4-[2-(2,2-difluoroethyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetaldehyde;ethane?

The IUPAC name of 2-[7-[4-[2-(2,2-difluoroethyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetaldehyde;ethane (CID 164924599) is 2-[7-[4-[2-(2,2-difluoroethyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetaldehyde;ethane.

What is the SMILES notation for 2-[7-[4-[2-(2,2-difluoroethyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetaldehyde;ethane?

The canonical SMILES for 2-[7-[4-[2-(2,2-difluoroethyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetaldehyde;ethane is CC.O=CCN1CC2(CCN(c3cc(F)c(C4c5ccc(O)cc5CCN4CC(F)F)c(F)c3)CC2)C1.

What is the InChIKey of 2-[7-[4-[2-(2,2-difluoroethyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetaldehyde;ethane?

The InChIKey is IZMSDPBSARRJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N3O2.C2H6/c27-21-12-18(32-7-4-26(5-8-32)15-31(16-26)9-10-34)13-22(28)24(21)25-20-2-1-19(35)11-17(20)3-6-33(25)14-23(29)30;1-2/h1-2,10-13,23,25,35H,3-9,14-16H2;1-2H3.

What are the key properties of 2-[7-[4-[2-(2,2-difluoroethyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetaldehyde;ethane?

2-[7-[4-[2-(2,2-difluoroethyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetaldehyde;ethane has a molecular weight of 521.60 g/mol, XLogP of 5.01, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[4-[2-(2,2-difluoroethyl)-6-hydroxy-3,4-dihydro-1H-isoquinolin-1-yl]-3,5-difluorophenyl]-2,7-diazaspiro[3.5]nonan-2-yl]acetaldehyde;ethane is sourced from PubChem (CID 164924599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).