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

C22H20F4N2O2 — CID 146979246

IUPAC(3S)-4-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCCc3cc(F)ccc32)cc1C(F)(F)F
InChIInChI=1S/C22H20F4N2O2/c1-21(30,13-28-9-3-4-15-12-16(23)6-8-19(15)28)20(29)11-14-5-7-18(27-2)17(10-14)22(24,25)26/h5-8,10,12,30H,3-4,9,11,13H2,1H3/t21-/m0/s1
InChIKeyANZFTZGCEJWMOJ-NRFANRHFSA-N
MW420.41 g/mol
LogP4.71
Rot. Bonds5

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

(3S)-4-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (PubChem CID 146979246) has the molecular formula C22H20F4N2O2 and a molecular weight of 420.41 g/mol. Its IUPAC name is (3S)-4-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
PubChem CID146979246
Molecular FormulaC22H20F4N2O2
Molecular Weight420.41 g/mol
Exact Mass420.15
IUPAC Name(3S)-4-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
SMILES[C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCCc3cc(F)ccc32)cc1C(F)(F)F
InChIInChI=1S/C22H20F4N2O2/c1-21(30,13-28-9-3-4-15-12-16(23)6-8-19(15)28)20(29)11-14-5-7-18(27-2)17(10-14)22(24,25)26/h5-8,10,12,30H,3-4,9,11,13H2,1H3/t21-/m0/s1
InChIKeyANZFTZGCEJWMOJ-NRFANRHFSA-N
XLogP4.71
TPSA44.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S)-4-(4-fluoroanilino)-3-hydroxy-3-methyl-1-[4-nitro-3-(trifluoromethyl)phenyl]butan-2-one
CID 134149859
1-[4-[3-[(Dimethylamino)methyl]phenyl]-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one
CID 10252988
2-[1-ethyl-2-(2-fluorophenyl)-3,4-dihydro-2H-quinolin-6-yl]acetic acid
CID 18959588
1-[4-(5-fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3,3-dimethyl-2H-quinolin-4-one
CID 57809770
1-[4-(2-acetyl-5-fluorophenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-3,3-dimethyl-2H-quinolin-4-one
CID 57809810
1-[2-Hydroxy-4-methyl-4-[3-(piperidin-1-ylmethyl)phenyl]-2-(trifluoromethyl)pentyl]quinolin-4-one
CID 57809973
1-[2-Hydroxy-4-(4-isocyanophenyl)-4-methyl-2-(trifluoromethyl)pentyl]quinolin-4-one
CID 57809982
1-[2-Hydroxy-4-(4-isocyanophenyl)-4-methyl-2-(trifluoromethyl)pentyl]-3-methylquinolin-4-one
CID 57810009
1-[4-(5-Fluoro-2-methylphenyl)-2-hydroxy-4-methyl-2-(trifluoromethyl)pentyl]-6-methylquinolin-4-one
CID 67997148
2,2-difluoro-4-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)butanoic acid
CID 117975323
(1R)-1-hydroxy-2-oxo-3-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)-N-[(2,4,5-trifluorophenyl)methyl]cycloheptane-1-carboxamide
CID 145649465
(3S)-4-(6-fluoro-5-methyl-2,3-dihydroindol-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one
CID 147229305

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The IUPAC name of (3S)-4-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one (CID 146979246) is (3S)-4-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one.
What is the SMILES notation for (3S)-4-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The canonical SMILES for (3S)-4-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is [C-]#[N+]c1ccc(CC(=O)[C@@](C)(O)CN2CCCc3cc(F)ccc32)cc1C(F)(F)F.
What is the InChIKey of (3S)-4-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
The InChIKey is ANZFTZGCEJWMOJ-NRFANRHFSA-N. The full InChI is InChI=1S/C22H20F4N2O2/c1-21(30,13-28-9-3-4-15-12-16(23)6-8-19(15)28)20(29)11-14-5-7-18(27-2)17(10-14)22(24,25)26/h5-8,10,12,30H,3-4,9,11,13H2,1H3/t21-/m0/s1.
What are the key properties of (3S)-4-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one?
(3S)-4-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one has a molecular weight of 420.41 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)-3-hydroxy-1-[4-isocyano-3-(trifluoromethyl)phenyl]-3-methylbutan-2-one is sourced from PubChem (CID 146979246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).