1-[(2S)-5-cyclobutyloxy-6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

C22H26FN3O2 — CID 118075460

IUPAC1-[(2S)-5-cyclobutyloxy-6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2c(F)cc(-c3cnn(C4CC4)c3)c(OC3CCC3)c2CC[C@@H]1C
InChIInChI=1S/C22H26FN3O2/c1-13-6-9-18-21(26(13)14(2)27)20(23)10-19(22(18)28-17-4-3-5-17)15-11-24-25(12-15)16-7-8-16/h10-13,16-17H,3-9H2,1-2H3/t13-/m0/s1
InChIKeyGJSIDODCRAYPJG-ZDUSSCGKSA-N
MW383.47 g/mol
LogP4.64
Rot. Bonds4

About 1-[(2S)-5-cyclobutyloxy-6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S)-5-cyclobutyloxy-6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 118075460) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-[(2S)-5-cyclobutyloxy-6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2S)-5-cyclobutyloxy-6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID118075460
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name1-[(2S)-5-cyclobutyloxy-6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1c2c(F)cc(-c3cnn(C4CC4)c3)c(OC3CCC3)c2CC[C@@H]1C
InChIInChI=1S/C22H26FN3O2/c1-13-6-9-18-21(26(13)14(2)27)20(23)10-19(22(18)28-17-4-3-5-17)15-11-24-25(12-15)16-7-8-16/h10-13,16-17H,3-9H2,1-2H3/t13-/m0/s1
InChIKeyGJSIDODCRAYPJG-ZDUSSCGKSA-N
XLogP4.64
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-5-cyclobutyloxy-6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[(2S)-5-cyclobutyloxy-6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 118075460) is 1-[(2S)-5-cyclobutyloxy-6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[(2S)-5-cyclobutyloxy-6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[(2S)-5-cyclobutyloxy-6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1c2c(F)cc(-c3cnn(C4CC4)c3)c(OC3CCC3)c2CC[C@@H]1C.
What is the InChIKey of 1-[(2S)-5-cyclobutyloxy-6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is GJSIDODCRAYPJG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-13-6-9-18-21(26(13)14(2)27)20(23)10-19(22(18)28-17-4-3-5-17)15-11-24-25(12-15)16-7-8-16/h10-13,16-17H,3-9H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[(2S)-5-cyclobutyloxy-6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[(2S)-5-cyclobutyloxy-6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 383.47 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-5-cyclobutyloxy-6-(1-cyclopropylpyrazol-4-yl)-8-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 118075460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).