[4-(4-fluorophenyl)-8-oxo-2-propan-2-yl-6,7-dihydro-5H-quinolin-3-yl]methyl acetate

C21H22FNO3 — CID 69310211

IUPAC[4-(4-fluorophenyl)-8-oxo-2-propan-2-yl-6,7-dihydro-5H-quinolin-3-yl]methyl acetate
SMILESCC(=O)OCc1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCC2=O
InChIInChI=1S/C21H22FNO3/c1-12(2)20-17(11-26-13(3)24)19(14-7-9-15(22)10-8-14)16-5-4-6-18(25)21(16)23-20/h7-10,12H,4-6,11H2,1-3H3
InChIKeyRMWWERGJMYEQGV-UHFFFAOYSA-N
MW355.41 g/mol
LogP4.59
Rot. Bonds4

About [4-(4-fluorophenyl)-8-oxo-2-propan-2-yl-6,7-dihydro-5H-quinolin-3-yl]methyl acetate

[4-(4-fluorophenyl)-8-oxo-2-propan-2-yl-6,7-dihydro-5H-quinolin-3-yl]methyl acetate (PubChem CID 69310211) has the molecular formula C21H22FNO3 and a molecular weight of 355.41 g/mol. Its IUPAC name is [4-(4-fluorophenyl)-8-oxo-2-propan-2-yl-6,7-dihydro-5H-quinolin-3-yl]methyl acetate.

Molecular Properties

Compound Name[4-(4-fluorophenyl)-8-oxo-2-propan-2-yl-6,7-dihydro-5H-quinolin-3-yl]methyl acetate
PubChem CID69310211
Molecular FormulaC21H22FNO3
Molecular Weight355.41 g/mol
Exact Mass355.16
IUPAC Name[4-(4-fluorophenyl)-8-oxo-2-propan-2-yl-6,7-dihydro-5H-quinolin-3-yl]methyl acetate
SMILESCC(=O)OCc1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCC2=O
InChIInChI=1S/C21H22FNO3/c1-12(2)20-17(11-26-13(3)24)19(14-7-9-15(22)10-8-14)16-5-4-6-18(25)21(16)23-20/h7-10,12H,4-6,11H2,1-3H3
InChIKeyRMWWERGJMYEQGV-UHFFFAOYSA-N
XLogP4.59
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylic acid;methyl 6-(4-fluorophenyl)-5-(hydroxymethyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-13-carboxylate
CID 159060506
(3S)-4-[[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]methoxy-methoxyphosphoryl]-3-hydroxybutanoic acid
CID 57092209
5-(diphenylphosphorylmethyl)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene
CID 21357575
6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-5-carboxylic acid
CID 67735688
sodium (3R,5R)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyheptanoate
CID 160725707
6-(4-fluorophenyl)-4-propan-2-yl-3,15-diazatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carboxylic acid
CID 58992756
[4-(4-fluorophenyl)-8-methylsulfonyl-2-propan-2-yl-6,7-dihydro-5H-1,8-naphthyridin-3-yl]methanol
CID 59788813
[13-amino-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol;[13-(dibenzylamino)-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaen-5-yl]methanol
CID 158236818
[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]methanol
CID 11645697
6-(4-fluorophenyl)-4-propan-2-yl-14-sulfanyl-3-azatricyclo[9.4.0.02,7]pentadeca-1(11),2,4,6,12,14-hexaene-5-carbaldehyde
CID 89099526
2-[3-(aminomethyl)-4-(4-fluorophenyl)-5-(hydroxymethyl)-6-propan-2-yl-2-pyridinyl]benzoic acid
CID 58992900
propyl (E,3R,5S)-7-[6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-5-yl]-3,5-dihydroxyhept-6-enoate
CID 59893867

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)-8-oxo-2-propan-2-yl-6,7-dihydro-5H-quinolin-3-yl]methyl acetate?
The IUPAC name of [4-(4-fluorophenyl)-8-oxo-2-propan-2-yl-6,7-dihydro-5H-quinolin-3-yl]methyl acetate (CID 69310211) is [4-(4-fluorophenyl)-8-oxo-2-propan-2-yl-6,7-dihydro-5H-quinolin-3-yl]methyl acetate.
What is the SMILES notation for [4-(4-fluorophenyl)-8-oxo-2-propan-2-yl-6,7-dihydro-5H-quinolin-3-yl]methyl acetate?
The canonical SMILES for [4-(4-fluorophenyl)-8-oxo-2-propan-2-yl-6,7-dihydro-5H-quinolin-3-yl]methyl acetate is CC(=O)OCc1c(C(C)C)nc2c(c1-c1ccc(F)cc1)CCCC2=O.
What is the InChIKey of [4-(4-fluorophenyl)-8-oxo-2-propan-2-yl-6,7-dihydro-5H-quinolin-3-yl]methyl acetate?
The InChIKey is RMWWERGJMYEQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO3/c1-12(2)20-17(11-26-13(3)24)19(14-7-9-15(22)10-8-14)16-5-4-6-18(25)21(16)23-20/h7-10,12H,4-6,11H2,1-3H3.
What are the key properties of [4-(4-fluorophenyl)-8-oxo-2-propan-2-yl-6,7-dihydro-5H-quinolin-3-yl]methyl acetate?
[4-(4-fluorophenyl)-8-oxo-2-propan-2-yl-6,7-dihydro-5H-quinolin-3-yl]methyl acetate has a molecular weight of 355.41 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)-8-oxo-2-propan-2-yl-6,7-dihydro-5H-quinolin-3-yl]methyl acetate is sourced from PubChem (CID 69310211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).