methyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

C24H24FN3O3 — CID 118075667

IUPACmethyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(Oc3ccc(F)cc3)c2CC[C@@H]1C
InChIInChI=1S/C24H24FN3O3/c1-15-3-10-21-22(28(15)24(29)30-2)12-11-20(16-13-26-27(14-16)18-6-7-18)23(21)31-19-8-4-17(25)5-9-19/h4-5,8-9,11-15,18H,3,6-7,10H2,1-2H3/t15-/m0/s1
InChIKeyRIHNPVSHKSDELO-HNNXBMFYSA-N
MW421.47 g/mol
LogP5.72
Rot. Bonds4

About methyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate

methyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 118075667) has the molecular formula C24H24FN3O3 and a molecular weight of 421.47 g/mol. Its IUPAC name is methyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID118075667
Molecular FormulaC24H24FN3O3
Molecular Weight421.47 g/mol
Exact Mass421.18
IUPAC Namemethyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCOC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(Oc3ccc(F)cc3)c2CC[C@@H]1C
InChIInChI=1S/C24H24FN3O3/c1-15-3-10-21-22(28(15)24(29)30-2)12-11-20(16-13-26-27(14-16)18-6-7-18)23(21)31-19-8-4-17(25)5-9-19/h4-5,8-9,11-15,18H,3,6-7,10H2,1-2H3/t15-/m0/s1
InChIKeyRIHNPVSHKSDELO-HNNXBMFYSA-N
XLogP5.72
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.47
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate with MolForge

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Related Compounds

methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075666
methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075387
methyl (2S)-5-(4-fluorophenoxy)-2-methyl-6-[1-[(2S,3S)-2-methylazetidin-3-yl]pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylate
CID 174988201
methyl (2S)-5-[4-[amino(hydroxy)methyl]phenoxy]-6-(1-cyclopropylpyrazol-4-yl)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 138607820
methyl 5-(4-fluorophenoxy)-6-[1-(3-methoxypiperidin-4-yl)pyrazol-4-yl]-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075878
(2S)-5-(4-fluorophenoxy)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118076059
6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118075619
methyl (2S)-6-[1-(azetidin-3-yl)pyrazol-4-yl]-5-(2,4-difluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118076238
methyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluoroethoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118076120
methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(2,2-difluoropropoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118075852
5-(4-fluorophenoxy)-2-methyl-6-[1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-3,4-dihydro-2H-quinoline-1-carboxylic acid
CID 118305997
methyl 6-(1-cyclopropylpyrazol-4-yl)-5-(2-fluoro-2-methylpropoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 118076143

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of methyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate (CID 118075667) is methyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for methyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for methyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is COC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(Oc3ccc(F)cc3)c2CC[C@@H]1C.
What is the InChIKey of methyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is RIHNPVSHKSDELO-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H24FN3O3/c1-15-3-10-21-22(28(15)24(29)30-2)12-11-20(16-13-26-27(14-16)18-6-7-18)23(21)31-19-8-4-17(25)5-9-19/h4-5,8-9,11-15,18H,3,6-7,10H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate?
methyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 421.47 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-(1-cyclopropylpyrazol-4-yl)-5-(4-fluorophenoxy)-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 118075667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).