1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-1-one;methane

C28H34F2N4O — CID 158183074

About 1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-1-one;methane

1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-1-one;methane (PubChem CID 158183074) has the molecular formula C28H34F2N4O and a molecular weight of 480.60 g/mol. Its IUPAC name is 1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-1-one;methane.

Molecular Properties

• Compound Name: 1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-1-one;methane
• PubChem CID: 158183074
• Molecular Formula: C28H34F2N4O
• Molecular Weight: 480.60 g/mol
• Exact Mass: 480.27
• IUPAC Name: 1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-1-one;methane
• SMILES: C.CCC(=O)N1CCCc2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc2C1
• InChI: InChI=1S/C27H30F2N4O.CH4/c1-3-26(34)32-10-4-6-18-8-9-22(12-20(18)17-32)33-11-5-7-19-13-23(21-15-30-31(2)16-21)24(27(28)29)14-25(19)33;/h8-9,12-16,27H,3-7,10-11,17H2,1-2H3;1H4
• InChIKey: FYVFVWRKMMBQIK-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 41.37 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.60
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-1-one;methane?

The IUPAC name of 1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-1-one;methane (CID 158183074) is 1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-1-one;methane.

What is the SMILES notation for 1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-1-one;methane?

The canonical SMILES for 1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-1-one;methane is C.CCC(=O)N1CCCc2ccc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)cc2C1.

What is the InChIKey of 1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-1-one;methane?

The InChIKey is FYVFVWRKMMBQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O.CH4/c1-3-26(34)32-10-4-6-18-8-9-22(12-20(18)17-32)33-11-5-7-19-13-23(21-15-30-31(2)16-21)24(27(28)29)14-25(19)33;/h8-9,12-16,27H,3-7,10-11,17H2,1-2H3;1H4.

What are the key properties of 1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-1-one;methane?

1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-1-one;methane has a molecular weight of 480.60 g/mol, XLogP of 6.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1,3,4,5-tetrahydro-2-benzazepin-2-yl]propan-1-one;methane is sourced from PubChem (CID 158183074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).