[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] (Z)-3-quinolin-2-ylprop-2-enoate

C23H21FN2O3 — CID 100842274

IUPAC[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] (Z)-3-quinolin-2-ylprop-2-enoate
SMILESC[C@H](OC(=O)/C=C\c1ccc2ccccc2n1)C(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O3/c1-15(17-7-10-19(24)11-8-17)25-23(28)16(2)29-22(27)14-13-20-12-9-18-5-3-4-6-21(18)26-20/h3-16H,1-2H3,(H,25,28)/b14-13-/t15-,16-/m0/s1
InChIKeyBTIYCDMAQYFWSO-OQVYKUJFSA-N
MW392.43 g/mol
LogP4.20
Rot. Bonds6

About [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] (Z)-3-quinolin-2-ylprop-2-enoate

[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] (Z)-3-quinolin-2-ylprop-2-enoate (PubChem CID 100842274) has the molecular formula C23H21FN2O3 and a molecular weight of 392.43 g/mol. Its IUPAC name is [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] (Z)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] (Z)-3-quinolin-2-ylprop-2-enoate
PubChem CID100842274
Molecular FormulaC23H21FN2O3
Molecular Weight392.43 g/mol
Exact Mass392.15
IUPAC Name[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] (Z)-3-quinolin-2-ylprop-2-enoate
SMILESC[C@H](OC(=O)/C=C\c1ccc2ccccc2n1)C(=O)N[C@@H](C)c1ccc(F)cc1
InChIInChI=1S/C23H21FN2O3/c1-15(17-7-10-19(24)11-8-17)25-23(28)16(2)29-22(27)14-13-20-12-9-18-5-3-4-6-21(18)26-20/h3-16H,1-2H3,(H,25,28)/b14-13-/t15-,16-/m0/s1
InChIKeyBTIYCDMAQYFWSO-OQVYKUJFSA-N
XLogP4.20
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] (Z)-3-quinolin-2-ylprop-2-enoate with MolForge

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Related Compounds

[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] quinoline-2-carboxylate
CID 7812959
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 40584808
[(2S)-3-oxobutan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 8851122
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 55420521
[1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 42973298
[1-(4-acetylanilino)-1-oxopropan-2-yl] 3-quinolin-2-ylprop-2-enoate
CID 71953149
[1-[(3-methyl-1,2-oxazol-5-yl)amino]-1-oxopropan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 46688045
[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 18288441
[2-[1-(4-ethylphenyl)ethylamino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 55326250
methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
N-[1-(4-fluorophenyl)ethyl]-2-naphthalen-2-yloxypropanamide
CID 46763869
[(2R)-1-oxo-1-[4-(propan-2-ylsulfamoyl)anilino]propan-2-yl] (E)-3-quinolin-2-ylprop-2-enoate
CID 29379678

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] (Z)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] (Z)-3-quinolin-2-ylprop-2-enoate (CID 100842274) is [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] (Z)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] (Z)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] (Z)-3-quinolin-2-ylprop-2-enoate is C[C@H](OC(=O)/C=C\c1ccc2ccccc2n1)C(=O)N[C@@H](C)c1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] (Z)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is BTIYCDMAQYFWSO-OQVYKUJFSA-N. The full InChI is InChI=1S/C23H21FN2O3/c1-15(17-7-10-19(24)11-8-17)25-23(28)16(2)29-22(27)14-13-20-12-9-18-5-3-4-6-21(18)26-20/h3-16H,1-2H3,(H,25,28)/b14-13-/t15-,16-/m0/s1.
What are the key properties of [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] (Z)-3-quinolin-2-ylprop-2-enoate?
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] (Z)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 392.43 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] (Z)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 100842274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).