1-[7-[3-(1,1-difluoropropyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;molecular hydrogen

C21H24F2N2O — CID 166130038

About 1-[7-[3-(1,1-difluoropropyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;molecular hydrogen

1-[7-[3-(1,1-difluoropropyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;molecular hydrogen (PubChem CID 166130038) has the molecular formula C21H24F2N2O and a molecular weight of 358.43 g/mol. Its IUPAC name is 1-[7-[3-(1,1-difluoropropyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;molecular hydrogen.

Molecular Properties

• Compound Name: 1-[7-[3-(1,1-difluoropropyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;molecular hydrogen
• PubChem CID: 166130038
• Molecular Formula: C21H24F2N2O
• Molecular Weight: 358.43 g/mol
• Exact Mass: 358.19
• IUPAC Name: 1-[7-[3-(1,1-difluoropropyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;molecular hydrogen
• SMILES: C=CC(=O)N1CCc2ccc(Nc3cccc(C(F)(F)CC)c3)cc2C1.[H][H]
• InChI: InChI=1S/C21H22F2N2O.H2/c1-3-20(26)25-11-10-15-8-9-19(12-16(15)14-25)24-18-7-5-6-17(13-18)21(22,23)4-2;/h3,5-9,12-13,24H,1,4,10-11,14H2,2H3;1H
• InChIKey: GXVGRZDFQUGPCK-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 32.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	358.43
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[7-[3-(1,1-difluoropropyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;molecular hydrogen?

The IUPAC name of 1-[7-[3-(1,1-difluoropropyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;molecular hydrogen (CID 166130038) is 1-[7-[3-(1,1-difluoropropyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;molecular hydrogen.

What is the SMILES notation for 1-[7-[3-(1,1-difluoropropyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;molecular hydrogen?

The canonical SMILES for 1-[7-[3-(1,1-difluoropropyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;molecular hydrogen is C=CC(=O)N1CCc2ccc(Nc3cccc(C(F)(F)CC)c3)cc2C1.[H][H].

What is the InChIKey of 1-[7-[3-(1,1-difluoropropyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;molecular hydrogen?

The InChIKey is GXVGRZDFQUGPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N2O.H2/c1-3-20(26)25-11-10-15-8-9-19(12-16(15)14-25)24-18-7-5-6-17(13-18)21(22,23)4-2;/h3,5-9,12-13,24H,1,4,10-11,14H2,2H3;1H.

What are the key properties of 1-[7-[3-(1,1-difluoropropyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;molecular hydrogen?

1-[7-[3-(1,1-difluoropropyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;molecular hydrogen has a molecular weight of 358.43 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-[3-(1,1-difluoropropyl)anilino]-3,4-dihydro-1H-isoquinolin-2-yl]prop-2-en-1-one;molecular hydrogen is sourced from PubChem (CID 166130038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).