1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-[(3-fluorooxetan-3-yl)methoxy]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C22H26FN3O3 — CID 118075883

IUPAC1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-[(3-fluorooxetan-3-yl)methoxy]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(OCC3(F)COC3)c2CC[C@@H]1C
InChIInChI=1S/C22H26FN3O3/c1-14-3-6-19-20(26(14)15(2)27)8-7-18(16-9-24-25(10-16)17-4-5-17)21(19)29-13-22(23)11-28-12-22/h7-10,14,17H,3-6,11-13H2,1-2H3/t14-/m0/s1
InChIKeyAAKQPHDWRBLDQW-AWEZNQCLSA-N
MW399.47 g/mol
LogP3.69
Rot. Bonds5

About 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-[(3-fluorooxetan-3-yl)methoxy]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-[(3-fluorooxetan-3-yl)methoxy]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 118075883) has the molecular formula C22H26FN3O3 and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-[(3-fluorooxetan-3-yl)methoxy]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-[(3-fluorooxetan-3-yl)methoxy]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID118075883
Molecular FormulaC22H26FN3O3
Molecular Weight399.47 g/mol
Exact Mass399.20
IUPAC Name1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-[(3-fluorooxetan-3-yl)methoxy]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(OCC3(F)COC3)c2CC[C@@H]1C
InChIInChI=1S/C22H26FN3O3/c1-14-3-6-19-20(26(14)15(2)27)8-7-18(16-9-24-25(10-16)17-4-5-17)21(19)29-13-22(23)11-28-12-22/h7-10,14,17H,3-6,11-13H2,1-2H3/t14-/m0/s1
InChIKeyAAKQPHDWRBLDQW-AWEZNQCLSA-N
XLogP3.69
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-[(3-fluorooxetan-3-yl)methoxy]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-[(3-fluorooxetan-3-yl)methoxy]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 118075883) is 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-[(3-fluorooxetan-3-yl)methoxy]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-[(3-fluorooxetan-3-yl)methoxy]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-[(3-fluorooxetan-3-yl)methoxy]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2ccc(-c3cnn(C4CC4)c3)c(OCC3(F)COC3)c2CC[C@@H]1C.
What is the InChIKey of 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-[(3-fluorooxetan-3-yl)methoxy]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is AAKQPHDWRBLDQW-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26FN3O3/c1-14-3-6-19-20(26(14)15(2)27)8-7-18(16-9-24-25(10-16)17-4-5-17)21(19)29-13-22(23)11-28-12-22/h7-10,14,17H,3-6,11-13H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-[(3-fluorooxetan-3-yl)methoxy]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-[(3-fluorooxetan-3-yl)methoxy]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 399.47 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-6-(1-cyclopropylpyrazol-4-yl)-5-[(3-fluorooxetan-3-yl)methoxy]-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 118075883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).