(3S)-5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-3,4-dihydro-1H-quinolin-2-one

C24H26F2N4O — CID 147702281

About (3S)-5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-3,4-dihydro-1H-quinolin-2-one

(3S)-5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-3,4-dihydro-1H-quinolin-2-one (PubChem CID 147702281) has the molecular formula C24H26F2N4O and a molecular weight of 424.50 g/mol. Its IUPAC name is (3S)-5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

• Compound Name: (3S)-5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-3,4-dihydro-1H-quinolin-2-one
• PubChem CID: 147702281
• Molecular Formula: C24H26F2N4O
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.21
• IUPAC Name: (3S)-5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-3,4-dihydro-1H-quinolin-2-one
• SMILES: C/N=C/C(=CN)c1cc2c(cc1C(F)F)N(c1cccc3c1C[C@H](C)C(=O)N3)CCC2
• InChI: InChI=1S/C24H26F2N4O/c1-14-9-19-20(29-24(14)31)6-3-7-21(19)30-8-4-5-15-10-17(16(12-27)13-28-2)18(23(25)26)11-22(15)30/h3,6-7,10-14,23H,4-5,8-9,27H2,1-2H3,(H,29,31)/b16-12?,28-13+/t14-/m0/s1
• InChIKey: HRPXUWWRKJTNKY-LQNBNTHOSA-N
• XLogP: 4.84
• TPSA: 70.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-3,4-dihydro-1H-quinolin-2-one?

The IUPAC name of (3S)-5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-3,4-dihydro-1H-quinolin-2-one (CID 147702281) is (3S)-5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-3,4-dihydro-1H-quinolin-2-one.

What is the SMILES notation for (3S)-5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-3,4-dihydro-1H-quinolin-2-one?

The canonical SMILES for (3S)-5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-3,4-dihydro-1H-quinolin-2-one is C/N=C/C(=CN)c1cc2c(cc1C(F)F)N(c1cccc3c1C[C@H](C)C(=O)N3)CCC2.

What is the InChIKey of (3S)-5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-3,4-dihydro-1H-quinolin-2-one?

The InChIKey is HRPXUWWRKJTNKY-LQNBNTHOSA-N. The full InChI is InChI=1S/C24H26F2N4O/c1-14-9-19-20(29-24(14)31)6-3-7-21(19)30-8-4-5-15-10-17(16(12-27)13-28-2)18(23(25)26)11-22(15)30/h3,6-7,10-14,23H,4-5,8-9,27H2,1-2H3,(H,29,31)/b16-12?,28-13+/t14-/m0/s1.

What are the key properties of (3S)-5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-3,4-dihydro-1H-quinolin-2-one?

(3S)-5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 424.50 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-5-[6-(1-amino-3-methyliminoprop-1-en-2-yl)-7-(difluoromethyl)-3,4-dihydro-2H-quinolin-1-yl]-3-methyl-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 147702281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).