6-[2-amino-6-fluoro-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

C26H26F2N4O — CID 166093957

About 6-[2-amino-6-fluoro-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-6-fluoro-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166093957) has the molecular formula C26H26F2N4O and a molecular weight of 448.52 g/mol. Its IUPAC name is 6-[2-amino-6-fluoro-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-amino-6-fluoro-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166093957
• Molecular Formula: C26H26F2N4O
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.21
• IUPAC Name: 6-[2-amino-6-fluoro-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: CC(C)N1CCc2cc(-c3cc(-c4cc5c(cc4F)C(=O)NCC5)c(N)nc3F)ccc2C1
• InChI: InChI=1S/C26H26F2N4O/c1-14(2)32-8-6-15-9-16(3-4-18(15)13-32)19-11-22(25(29)31-24(19)28)21-10-17-5-7-30-26(33)20(17)12-23(21)27/h3-4,9-12,14H,5-8,13H2,1-2H3,(H2,29,31)(H,30,33)
• InChIKey: VXAZHQOWAXSBOG-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 71.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-amino-6-fluoro-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[2-amino-6-fluoro-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one (CID 166093957) is 6-[2-amino-6-fluoro-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[2-amino-6-fluoro-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[2-amino-6-fluoro-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is CC(C)N1CCc2cc(-c3cc(-c4cc5c(cc4F)C(=O)NCC5)c(N)nc3F)ccc2C1.

What is the InChIKey of 6-[2-amino-6-fluoro-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is VXAZHQOWAXSBOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N4O/c1-14(2)32-8-6-15-9-16(3-4-18(15)13-32)19-11-22(25(29)31-24(19)28)21-10-17-5-7-30-26(33)20(17)12-23(21)27/h3-4,9-12,14H,5-8,13H2,1-2H3,(H2,29,31)(H,30,33).

What are the key properties of 6-[2-amino-6-fluoro-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one?

6-[2-amino-6-fluoro-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 448.52 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-6-fluoro-5-(2-propan-2-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-7-fluoro-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166093957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).