(3S)-4-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one

C68H66F10N6O6 — CID 157236107

About (3S)-4-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one

(3S)-4-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one (PubChem CID 157236107) has the molecular formula C68H66F10N6O6 and a molecular weight of 1253.29 g/mol. Its IUPAC name is (3S)-4-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one.

Molecular Properties

• Compound Name: (3S)-4-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one
• PubChem CID: 157236107
• Molecular Formula: C68H66F10N6O6
• Molecular Weight: 1253.29 g/mol
• Exact Mass: 1252.49
• IUPAC Name: (3S)-4-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one
• SMILES: [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCCc3c(C)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCCc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCCc3ccc(F)cc32)cc1C(F)(F)F
• InChI: InChI=1S/2C23H23F3N2O2.C22H20F4N2O2/c1-15-6-4-8-20-17(15)7-5-11-28(20)14-22(2,30)21(29)13-16-9-10-19(27-3)18(12-16)23(24,25)26;1-15-6-9-20-17(11-15)5-4-10-28(20)14-22(2,30)21(29)13-16-7-8-19(27-3)18(12-16)23(24,25)26;1-21(30,13-28-9-3-4-15-6-7-16(23)12-19(15)28)20(29)11-14-5-8-18(27-2)17(10-14)22(24,25)26/h4,6,8-10,12,30H,5,7,11,13-14H2,1-2H3;6-9,11-12,30H,4-5,10,13-14H2,1-2H3;5-8,10,12,30H,3-4,9,11,13H2,1H3/t2*22-;21-/m000/s1
• InChIKey: AUQQXGNNRAUHLT-SQJMGGAZSA-N
• XLogP: 14.47
• TPSA: 134.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1253.29
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one?

The IUPAC name of (3S)-4-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one (CID 157236107) is (3S)-4-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one.

What is the SMILES notation for (3S)-4-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one?

The canonical SMILES for (3S)-4-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCCc3c(C)cccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCCc3cc(C)ccc32)cc1C(F)(F)F.[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCCc3ccc(F)cc32)cc1C(F)(F)F.

What is the InChIKey of (3S)-4-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one?

The InChIKey is AUQQXGNNRAUHLT-SQJMGGAZSA-N. The full InChI is InChI=1S/2C23H23F3N2O2.C22H20F4N2O2/c1-15-6-4-8-20-17(15)7-5-11-28(20)14-22(2,30)21(29)13-16-9-10-19(27-3)18(12-16)23(24,25)26;1-15-6-9-20-17(11-15)5-4-10-28(20)14-22(2,30)21(29)13-16-7-8-19(27-3)18(12-16)23(24,25)26;1-21(30,13-28-9-3-4-15-6-7-16(23)12-19(15)28)20(29)11-14-5-8-18(27-2)17(10-14)22(24,25)26/h4,6,8-10,12,30H,5,7,11,13-14H2,1-2H3;6-9,11-12,30H,4-5,10,13-14H2,1-2H3;5-8,10,12,30H,3-4,9,11,13H2,1H3/t2*22-;21-/m000/s1.

What are the key properties of (3S)-4-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one?

(3S)-4-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one has a molecular weight of 1253.29 g/mol, XLogP of 14.47, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-(7-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(5-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one;(3S)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methyl-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one is sourced from PubChem (CID 157236107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).