6-[2-amino-5-[1'-(3,3-dimethylbutanoyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

C32H35FN4O4 — CID 166094299

About 6-[2-amino-5-[1'-(3,3-dimethylbutanoyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one

6-[2-amino-5-[1'-(3,3-dimethylbutanoyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (PubChem CID 166094299) has the molecular formula C32H35FN4O4 and a molecular weight of 558.65 g/mol. Its IUPAC name is 6-[2-amino-5-[1'-(3,3-dimethylbutanoyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

Molecular Properties

• Compound Name: 6-[2-amino-5-[1'-(3,3-dimethylbutanoyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• PubChem CID: 166094299
• Molecular Formula: C32H35FN4O4
• Molecular Weight: 558.65 g/mol
• Exact Mass: 558.26
• IUPAC Name: 6-[2-amino-5-[1'-(3,3-dimethylbutanoyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one
• SMILES: CC(C)(C)CC(=O)N1CCC2(CC1)OCc1cc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)ccc1O2
• InChI: InChI=1S/C32H35FN4O4/c1-31(2,3)17-27(38)37-12-9-32(10-13-37)40-18-22-15-19(5-7-26(22)41-32)24-16-25(29(34)36-28(24)33)20-4-6-23-21(14-20)8-11-35-30(23)39/h4-7,14-16H,8-13,17-18H2,1-3H3,(H2,34,36)(H,35,39)
• InChIKey: RQUUJGVTQWTCPH-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 106.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.65
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-5-[1'-(3,3-dimethylbutanoyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The IUPAC name of 6-[2-amino-5-[1'-(3,3-dimethylbutanoyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one (CID 166094299) is 6-[2-amino-5-[1'-(3,3-dimethylbutanoyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one.

What is the SMILES notation for 6-[2-amino-5-[1'-(3,3-dimethylbutanoyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The canonical SMILES for 6-[2-amino-5-[1'-(3,3-dimethylbutanoyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is CC(C)(C)CC(=O)N1CCC2(CC1)OCc1cc(-c3cc(-c4ccc5c(c4)CCNC5=O)c(N)nc3F)ccc1O2.

What is the InChIKey of 6-[2-amino-5-[1'-(3,3-dimethylbutanoyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

The InChIKey is RQUUJGVTQWTCPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN4O4/c1-31(2,3)17-27(38)37-12-9-32(10-13-37)40-18-22-15-19(5-7-26(22)41-32)24-16-25(29(34)36-28(24)33)20-4-6-23-21(14-20)8-11-35-30(23)39/h4-7,14-16H,8-13,17-18H2,1-3H3,(H2,34,36)(H,35,39).

What are the key properties of 6-[2-amino-5-[1'-(3,3-dimethylbutanoyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one?

6-[2-amino-5-[1'-(3,3-dimethylbutanoyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one has a molecular weight of 558.65 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-amino-5-[1'-(3,3-dimethylbutanoyl)spiro[4H-1,3-benzodioxine-2,4'-piperidine]-6-yl]-6-fluoro-3-pyridinyl]-3,4-dihydro-2H-isoquinolin-1-one is sourced from PubChem (CID 166094299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).