[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate

C23H23FN2O3 — CID 46626383

IUPAC[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
SMILESCC(OC(=O)c1cc(C(C)C)nc2ccccc12)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C23H23FN2O3/c1-14(2)21-12-19(18-6-4-5-7-20(18)26-21)23(28)29-15(3)22(27)25-13-16-8-10-17(24)11-9-16/h4-12,14-15H,13H2,1-3H3,(H,25,27)
InChIKeyIWBMMZCLRGKKJP-UHFFFAOYSA-N
MW394.45 g/mol
LogP4.36
Rot. Bonds6

About [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate

[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate (PubChem CID 46626383) has the molecular formula C23H23FN2O3 and a molecular weight of 394.45 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
PubChem CID46626383
Molecular FormulaC23H23FN2O3
Molecular Weight394.45 g/mol
Exact Mass394.17
IUPAC Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
SMILESCC(OC(=O)c1cc(C(C)C)nc2ccccc12)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C23H23FN2O3/c1-14(2)21-12-19(18-6-4-5-7-20(18)26-21)23(28)29-15(3)22(27)25-13-16-8-10-17(24)11-9-16/h4-12,14-15H,13H2,1-3H3,(H,25,27)
InChIKeyIWBMMZCLRGKKJP-UHFFFAOYSA-N
XLogP4.36
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[1-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
CID 55477096
[(2R)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
CID 27803201
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-methylquinoline-4-carboxylate
CID 7648461
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 9009492
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] 2-chloroquinoline-4-carboxylate
CID 8739186
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41103279
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 46624622
[1-(benzylamino)-1-oxopropan-2-yl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 55352331
(1-amino-1-oxopropan-2-yl) 2-propan-2-ylquinoline-4-carboxylate
CID 42886576
[1-oxo-1-(phenylcarbamoylamino)propan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
CID 55481598
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987198
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 7395378

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate?
The IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate (CID 46626383) is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate.
What is the SMILES notation for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate?
The canonical SMILES for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate is CC(OC(=O)c1cc(C(C)C)nc2ccccc12)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate?
The InChIKey is IWBMMZCLRGKKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN2O3/c1-14(2)21-12-19(18-6-4-5-7-20(18)26-21)23(28)29-15(3)22(27)25-13-16-8-10-17(24)11-9-16/h4-12,14-15H,13H2,1-3H3,(H,25,27).
What are the key properties of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate?
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate has a molecular weight of 394.45 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate is sourced from PubChem (CID 46626383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).