10-[3,5-difluoro-4-[2-(2-fluoropropyl)-6-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3-(2-methylprop-2-enyl)-3,10-diazaspiro[5.7]tridecane;ethane

C36H52F3N3 — CID 164923344

About 10-[3,5-difluoro-4-[2-(2-fluoropropyl)-6-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3-(2-methylprop-2-enyl)-3,10-diazaspiro[5.7]tridecane;ethane

10-[3,5-difluoro-4-[2-(2-fluoropropyl)-6-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3-(2-methylprop-2-enyl)-3,10-diazaspiro[5.7]tridecane;ethane (PubChem CID 164923344) has the molecular formula C36H52F3N3 and a molecular weight of 583.83 g/mol. Its IUPAC name is 10-[3,5-difluoro-4-[2-(2-fluoropropyl)-6-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3-(2-methylprop-2-enyl)-3,10-diazaspiro[5.7]tridecane;ethane.

Molecular Properties

• Compound Name: 10-[3,5-difluoro-4-[2-(2-fluoropropyl)-6-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3-(2-methylprop-2-enyl)-3,10-diazaspiro[5.7]tridecane;ethane
• PubChem CID: 164923344
• Molecular Formula: C36H52F3N3
• Molecular Weight: 583.83 g/mol
• Exact Mass: 583.41
• IUPAC Name: 10-[3,5-difluoro-4-[2-(2-fluoropropyl)-6-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3-(2-methylprop-2-enyl)-3,10-diazaspiro[5.7]tridecane;ethane
• SMILES: C=C(C)CN1CCC2(CCCN(c3cc(F)c(C4c5ccc(C)cc5CCN4CC(C)F)c(F)c3)CCC2)CC1.CC
• InChI: InChI=1S/C34H46F3N3.C2H6/c1-24(2)22-38-17-12-34(13-18-38)10-5-14-39(15-6-11-34)28-20-30(36)32(31(37)21-28)33-29-8-7-25(3)19-27(29)9-16-40(33)23-26(4)35;1-2/h7-8,19-21,26,33H,1,5-6,9-18,22-23H2,2-4H3;1-2H3
• InChIKey: OXSNMZNMDJOCCT-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.83
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 10-[3,5-difluoro-4-[2-(2-fluoropropyl)-6-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3-(2-methylprop-2-enyl)-3,10-diazaspiro[5.7]tridecane;ethane?

The IUPAC name of 10-[3,5-difluoro-4-[2-(2-fluoropropyl)-6-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3-(2-methylprop-2-enyl)-3,10-diazaspiro[5.7]tridecane;ethane (CID 164923344) is 10-[3,5-difluoro-4-[2-(2-fluoropropyl)-6-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3-(2-methylprop-2-enyl)-3,10-diazaspiro[5.7]tridecane;ethane.

What is the SMILES notation for 10-[3,5-difluoro-4-[2-(2-fluoropropyl)-6-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3-(2-methylprop-2-enyl)-3,10-diazaspiro[5.7]tridecane;ethane?

The canonical SMILES for 10-[3,5-difluoro-4-[2-(2-fluoropropyl)-6-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3-(2-methylprop-2-enyl)-3,10-diazaspiro[5.7]tridecane;ethane is C=C(C)CN1CCC2(CCCN(c3cc(F)c(C4c5ccc(C)cc5CCN4CC(C)F)c(F)c3)CCC2)CC1.CC.

What is the InChIKey of 10-[3,5-difluoro-4-[2-(2-fluoropropyl)-6-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3-(2-methylprop-2-enyl)-3,10-diazaspiro[5.7]tridecane;ethane?

The InChIKey is OXSNMZNMDJOCCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46F3N3.C2H6/c1-24(2)22-38-17-12-34(13-18-38)10-5-14-39(15-6-11-34)28-20-30(36)32(31(37)21-28)33-29-8-7-25(3)19-27(29)9-16-40(33)23-26(4)35;1-2/h7-8,19-21,26,33H,1,5-6,9-18,22-23H2,2-4H3;1-2H3.

What are the key properties of 10-[3,5-difluoro-4-[2-(2-fluoropropyl)-6-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3-(2-methylprop-2-enyl)-3,10-diazaspiro[5.7]tridecane;ethane?

10-[3,5-difluoro-4-[2-(2-fluoropropyl)-6-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3-(2-methylprop-2-enyl)-3,10-diazaspiro[5.7]tridecane;ethane has a molecular weight of 583.83 g/mol, XLogP of 8.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3,5-difluoro-4-[2-(2-fluoropropyl)-6-methyl-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]-3-(2-methylprop-2-enyl)-3,10-diazaspiro[5.7]tridecane;ethane is sourced from PubChem (CID 164923344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).