1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-methylethenamine

C28H33F2N5 — CID 166976564

About 1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-methylethenamine

1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-methylethenamine (PubChem CID 166976564) has the molecular formula C28H33F2N5 and a molecular weight of 477.60 g/mol. Its IUPAC name is 1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-methylethenamine.

Molecular Properties

• Compound Name: 1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-methylethenamine
• PubChem CID: 166976564
• Molecular Formula: C28H33F2N5
• Molecular Weight: 477.60 g/mol
• Exact Mass: 477.27
• IUPAC Name: 1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-methylethenamine
• SMILES: C=C(NC)N1Cc2cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)ccc2CC(C)C1
• InChI: InChI=1S/C28H33F2N5/c1-18-10-20-7-8-24(11-22(20)17-34(15-18)19(2)31-3)35-9-5-6-21-12-25(23-14-32-33(4)16-23)26(28(29)30)13-27(21)35/h7-8,11-14,16,18,28,31H,2,5-6,9-10,15,17H2,1,3-4H3
• InChIKey: LEDABNZEYRLGSU-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 36.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.60
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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]-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-methylethenamine?

The IUPAC name of 1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-methylethenamine (CID 166976564) is 1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-methylethenamine.

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

The canonical SMILES for 1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-methylethenamine is C=C(NC)N1Cc2cc(N3CCCc4cc(-c5cnn(C)c5)c(C(F)F)cc43)ccc2CC(C)C1.

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

The InChIKey is LEDABNZEYRLGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2N5/c1-18-10-20-7-8-24(11-22(20)17-34(15-18)19(2)31-3)35-9-5-6-21-12-25(23-14-32-33(4)16-23)26(28(29)30)13-27(21)35/h7-8,11-14,16,18,28,31H,2,5-6,9-10,15,17H2,1,3-4H3.

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

1-[8-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-methylethenamine has a molecular weight of 477.60 g/mol, XLogP of 5.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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]-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-N-methylethenamine is sourced from PubChem (CID 166976564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).