1-[4-[4-[2-[butyl(2-methylidenepentyl)amino]ethyl]azepan-1-yl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinolin-6-ol

C36H51F4N3O — CID 164924084

About 1-[4-[4-[2-[butyl(2-methylidenepentyl)amino]ethyl]azepan-1-yl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinolin-6-ol

1-[4-[4-[2-[butyl(2-methylidenepentyl)amino]ethyl]azepan-1-yl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinolin-6-ol (PubChem CID 164924084) has the molecular formula C36H51F4N3O and a molecular weight of 617.82 g/mol. Its IUPAC name is 1-[4-[4-[2-[butyl(2-methylidenepentyl)amino]ethyl]azepan-1-yl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinolin-6-ol.

Molecular Properties

• Compound Name: 1-[4-[4-[2-[butyl(2-methylidenepentyl)amino]ethyl]azepan-1-yl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinolin-6-ol
• PubChem CID: 164924084
• Molecular Formula: C36H51F4N3O
• Molecular Weight: 617.82 g/mol
• Exact Mass: 617.40
• IUPAC Name: 1-[4-[4-[2-[butyl(2-methylidenepentyl)amino]ethyl]azepan-1-yl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinolin-6-ol
• SMILES: C=C(CCC)CN(CCCC)CCC1CCCN(c2cc(F)c(C3c4ccc(O)cc4CCN3CC(C)(F)F)c(F)c2)CC1
• InChI: InChI=1S/C36H51F4N3O/c1-5-7-16-41(24-26(3)9-6-2)18-13-27-10-8-17-42(19-14-27)29-22-32(37)34(33(38)23-29)35-31-12-11-30(44)21-28(31)15-20-43(35)25-36(4,39)40/h11-12,21-23,27,35,44H,3,5-10,13-20,24-25H2,1-2,4H3
• InChIKey: HHFPQCGCIRVXDO-UHFFFAOYSA-N
• XLogP: 8.73
• TPSA: 29.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.82
LogP ≤ 5	8.73
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[2-[butyl(2-methylidenepentyl)amino]ethyl]azepan-1-yl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinolin-6-ol?

The IUPAC name of 1-[4-[4-[2-[butyl(2-methylidenepentyl)amino]ethyl]azepan-1-yl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinolin-6-ol (CID 164924084) is 1-[4-[4-[2-[butyl(2-methylidenepentyl)amino]ethyl]azepan-1-yl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinolin-6-ol.

What is the SMILES notation for 1-[4-[4-[2-[butyl(2-methylidenepentyl)amino]ethyl]azepan-1-yl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinolin-6-ol?

The canonical SMILES for 1-[4-[4-[2-[butyl(2-methylidenepentyl)amino]ethyl]azepan-1-yl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinolin-6-ol is C=C(CCC)CN(CCCC)CCC1CCCN(c2cc(F)c(C3c4ccc(O)cc4CCN3CC(C)(F)F)c(F)c2)CC1.

What is the InChIKey of 1-[4-[4-[2-[butyl(2-methylidenepentyl)amino]ethyl]azepan-1-yl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinolin-6-ol?

The InChIKey is HHFPQCGCIRVXDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51F4N3O/c1-5-7-16-41(24-26(3)9-6-2)18-13-27-10-8-17-42(19-14-27)29-22-32(37)34(33(38)23-29)35-31-12-11-30(44)21-28(31)15-20-43(35)25-36(4,39)40/h11-12,21-23,27,35,44H,3,5-10,13-20,24-25H2,1-2,4H3.

What are the key properties of 1-[4-[4-[2-[butyl(2-methylidenepentyl)amino]ethyl]azepan-1-yl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinolin-6-ol?

1-[4-[4-[2-[butyl(2-methylidenepentyl)amino]ethyl]azepan-1-yl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinolin-6-ol has a molecular weight of 617.82 g/mol, XLogP of 8.73, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-[butyl(2-methylidenepentyl)amino]ethyl]azepan-1-yl]-2,6-difluorophenyl]-2-(2,2-difluoropropyl)-3,4-dihydro-1H-isoquinolin-6-ol is sourced from PubChem (CID 164924084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).