methyl 3-[[(2S)-butan-2-yl]amino]-2-(4-fluorophenyl)quinoline-6-carboxylate

C21H21FN2O2 — CID 141344700

IUPACmethyl 3-[[(2S)-butan-2-yl]amino]-2-(4-fluorophenyl)quinoline-6-carboxylate
SMILESCC[C@H](C)Nc1cc2cc(C(=O)OC)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O2/c1-4-13(2)23-19-12-16-11-15(21(25)26-3)7-10-18(16)24-20(19)14-5-8-17(22)9-6-14/h5-13,23H,4H2,1-3H3/t13-/m0/s1
InChIKeyHXDJTDOUWISUQZ-ZDUSSCGKSA-N
MW352.41 g/mol
LogP5.04
Rot. Bonds5

About methyl 3-[[(2S)-butan-2-yl]amino]-2-(4-fluorophenyl)quinoline-6-carboxylate

methyl 3-[[(2S)-butan-2-yl]amino]-2-(4-fluorophenyl)quinoline-6-carboxylate (PubChem CID 141344700) has the molecular formula C21H21FN2O2 and a molecular weight of 352.41 g/mol. Its IUPAC name is methyl 3-[[(2S)-butan-2-yl]amino]-2-(4-fluorophenyl)quinoline-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[(2S)-butan-2-yl]amino]-2-(4-fluorophenyl)quinoline-6-carboxylate
PubChem CID141344700
Molecular FormulaC21H21FN2O2
Molecular Weight352.41 g/mol
Exact Mass352.16
IUPAC Namemethyl 3-[[(2S)-butan-2-yl]amino]-2-(4-fluorophenyl)quinoline-6-carboxylate
SMILESCC[C@H](C)Nc1cc2cc(C(=O)OC)ccc2nc1-c1ccc(F)cc1
InChIInChI=1S/C21H21FN2O2/c1-4-13(2)23-19-12-16-11-15(21(25)26-3)7-10-18(16)24-20(19)14-5-8-17(22)9-6-14/h5-13,23H,4H2,1-3H3/t13-/m0/s1
InChIKeyHXDJTDOUWISUQZ-ZDUSSCGKSA-N
XLogP5.04
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.41
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-acetamidocyclohexyl)methylamino]-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 141344676
methyl 3-[cyclopentyl(methyl)amino]-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 141344743
methyl 3-(4-acetylpiperazin-1-yl)-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 141344541
methyl 2-(4-fluorophenyl)-3-[(2-methyloxan-4-yl)amino]quinoline-6-carboxylate
CID 141344878
methyl 2-(4-fluorophenyl)-3-(propylamino)quinoxaline-6-carboxylate
CID 70664870
methyl 2-(4-fluorophenyl)-3-pyrrolidin-1-ylquinoxaline-6-carboxylate
CID 70664630
propyl 2-(4-fluorophenyl)-3-[methyl(propan-2-yl)amino]quinoxaline-6-carboxylate
CID 70661315
methyl 2,3-diphenylquinoline-6-carboxylate
CID 154585293
methyl 2-(4-fluorophenyl)-3-[methyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]quinoxaline-6-carboxylate
CID 70665039
methyl 3-(4-fluorophenyl)-2-(4-pyridin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylate
CID 67041720
methyl 4-ethoxy-2-(4-fluorophenyl)quinoline-6-carboxylate
CID 154854437
methyl 2-(2-methyl-1H-indol-5-yl)-3-[methyl(propan-2-yl)amino]quinoline-6-carboxylate
CID 141447996

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(2S)-butan-2-yl]amino]-2-(4-fluorophenyl)quinoline-6-carboxylate?
The IUPAC name of methyl 3-[[(2S)-butan-2-yl]amino]-2-(4-fluorophenyl)quinoline-6-carboxylate (CID 141344700) is methyl 3-[[(2S)-butan-2-yl]amino]-2-(4-fluorophenyl)quinoline-6-carboxylate.
What is the SMILES notation for methyl 3-[[(2S)-butan-2-yl]amino]-2-(4-fluorophenyl)quinoline-6-carboxylate?
The canonical SMILES for methyl 3-[[(2S)-butan-2-yl]amino]-2-(4-fluorophenyl)quinoline-6-carboxylate is CC[C@H](C)Nc1cc2cc(C(=O)OC)ccc2nc1-c1ccc(F)cc1.
What is the InChIKey of methyl 3-[[(2S)-butan-2-yl]amino]-2-(4-fluorophenyl)quinoline-6-carboxylate?
The InChIKey is HXDJTDOUWISUQZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21FN2O2/c1-4-13(2)23-19-12-16-11-15(21(25)26-3)7-10-18(16)24-20(19)14-5-8-17(22)9-6-14/h5-13,23H,4H2,1-3H3/t13-/m0/s1.
What are the key properties of methyl 3-[[(2S)-butan-2-yl]amino]-2-(4-fluorophenyl)quinoline-6-carboxylate?
methyl 3-[[(2S)-butan-2-yl]amino]-2-(4-fluorophenyl)quinoline-6-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 5.04, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(2S)-butan-2-yl]amino]-2-(4-fluorophenyl)quinoline-6-carboxylate is sourced from PubChem (CID 141344700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).