1-[6-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone

C31H37FN2O4 — CID 70839500

About 1-[6-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone

1-[6-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone (PubChem CID 70839500) has the molecular formula C31H37FN2O4 and a molecular weight of 520.65 g/mol. Its IUPAC name is 1-[6-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone.

Molecular Properties

• Compound Name: 1-[6-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone
• PubChem CID: 70839500
• Molecular Formula: C31H37FN2O4
• Molecular Weight: 520.65 g/mol
• Exact Mass: 520.27
• IUPAC Name: 1-[6-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone
• SMILES: CCCCOc1c(C)c(COc2ccc3c(c2)CCN(C(=O)CC2CCOCC2)C3)nc2ccc(F)cc12
• InChI: InChI=1S/C31H37FN2O4/c1-3-4-13-37-31-21(2)29(33-28-8-6-25(32)18-27(28)31)20-38-26-7-5-24-19-34(12-9-23(24)17-26)30(35)16-22-10-14-36-15-11-22/h5-8,17-18,22H,3-4,9-16,19-20H2,1-2H3
• InChIKey: JAZACRQBJZLWQC-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 60.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.65
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone?

The IUPAC name of 1-[6-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone (CID 70839500) is 1-[6-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone.

What is the SMILES notation for 1-[6-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone?

The canonical SMILES for 1-[6-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone is CCCCOc1c(C)c(COc2ccc3c(c2)CCN(C(=O)CC2CCOCC2)C3)nc2ccc(F)cc12.

What is the InChIKey of 1-[6-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone?

The InChIKey is JAZACRQBJZLWQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN2O4/c1-3-4-13-37-31-21(2)29(33-28-8-6-25(32)18-27(28)31)20-38-26-7-5-24-19-34(12-9-23(24)17-26)30(35)16-22-10-14-36-15-11-22/h5-8,17-18,22H,3-4,9-16,19-20H2,1-2H3.

What are the key properties of 1-[6-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone?

1-[6-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone has a molecular weight of 520.65 g/mol, XLogP of 6.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[(4-butoxy-6-fluoro-3-methylquinolin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-2-yl]-2-(oxan-4-yl)ethanone is sourced from PubChem (CID 70839500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).