1-[4-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-isocyano-1H-indazol-5-yl]-3-fluoro-5-methylphenyl]-N-methylmethanamine

C28H28FN5 — CID 166518876

About 1-[4-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-isocyano-1H-indazol-5-yl]-3-fluoro-5-methylphenyl]-N-methylmethanamine

1-[4-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-isocyano-1H-indazol-5-yl]-3-fluoro-5-methylphenyl]-N-methylmethanamine (PubChem CID 166518876) has the molecular formula C28H28FN5 and a molecular weight of 453.57 g/mol. Its IUPAC name is 1-[4-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-isocyano-1H-indazol-5-yl]-3-fluoro-5-methylphenyl]-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-[4-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-isocyano-1H-indazol-5-yl]-3-fluoro-5-methylphenyl]-N-methylmethanamine
• PubChem CID: 166518876
• Molecular Formula: C28H28FN5
• Molecular Weight: 453.57 g/mol
• Exact Mass: 453.23
• IUPAC Name: 1-[4-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-isocyano-1H-indazol-5-yl]-3-fluoro-5-methylphenyl]-N-methylmethanamine
• SMILES: [C-]#[N+]c1cc2[nH]nc(-c3cc(C)c4c(c3)CN(C)CC4)c2cc1-c1c(C)cc(CNC)cc1F
• InChI: InChI=1S/C28H28FN5/c1-16-9-19(11-20-15-34(5)7-6-21(16)20)28-23-12-22(25(31-4)13-26(23)32-33-28)27-17(2)8-18(14-30-3)10-24(27)29/h8-13,30H,6-7,14-15H2,1-3,5H3,(H,32,33)
• InChIKey: TVHJIOHPUTWMSL-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 48.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.57
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-isocyano-1H-indazol-5-yl]-3-fluoro-5-methylphenyl]-N-methylmethanamine?

The IUPAC name of 1-[4-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-isocyano-1H-indazol-5-yl]-3-fluoro-5-methylphenyl]-N-methylmethanamine (CID 166518876) is 1-[4-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-isocyano-1H-indazol-5-yl]-3-fluoro-5-methylphenyl]-N-methylmethanamine.

What is the SMILES notation for 1-[4-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-isocyano-1H-indazol-5-yl]-3-fluoro-5-methylphenyl]-N-methylmethanamine?

The canonical SMILES for 1-[4-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-isocyano-1H-indazol-5-yl]-3-fluoro-5-methylphenyl]-N-methylmethanamine is [C-]#[N+]c1cc2[nH]nc(-c3cc(C)c4c(c3)CN(C)CC4)c2cc1-c1c(C)cc(CNC)cc1F.

What is the InChIKey of 1-[4-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-isocyano-1H-indazol-5-yl]-3-fluoro-5-methylphenyl]-N-methylmethanamine?

The InChIKey is TVHJIOHPUTWMSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN5/c1-16-9-19(11-20-15-34(5)7-6-21(16)20)28-23-12-22(25(31-4)13-26(23)32-33-28)27-17(2)8-18(14-30-3)10-24(27)29/h8-13,30H,6-7,14-15H2,1-3,5H3,(H,32,33).

What are the key properties of 1-[4-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-isocyano-1H-indazol-5-yl]-3-fluoro-5-methylphenyl]-N-methylmethanamine?

1-[4-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-isocyano-1H-indazol-5-yl]-3-fluoro-5-methylphenyl]-N-methylmethanamine has a molecular weight of 453.57 g/mol, XLogP of 5.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(2,5-dimethyl-3,4-dihydro-1H-isoquinolin-7-yl)-6-isocyano-1H-indazol-5-yl]-3-fluoro-5-methylphenyl]-N-methylmethanamine is sourced from PubChem (CID 166518876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).