1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylethanone

C22H22FN3O2S — CID 7621729

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(CO)cn1Cc1ccc(F)cc1)N1CCCc2ccccc21
InChIInChI=1S/C22H22FN3O2S/c23-18-9-7-16(8-10-18)12-25-13-19(14-27)24-22(25)29-15-21(28)26-11-3-5-17-4-1-2-6-20(17)26/h1-2,4,6-10,13,27H,3,5,11-12,14-15H2
InChIKeyAUSYVTZYWFMNLA-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.63
Rot. Bonds6

About 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylethanone

1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylethanone (PubChem CID 7621729) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylethanone
PubChem CID7621729
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylethanone
SMILESO=C(CSc1nc(CO)cn1Cc1ccc(F)cc1)N1CCCc2ccccc21
InChIInChI=1S/C22H22FN3O2S/c23-18-9-7-16(8-10-18)12-25-13-19(14-27)24-22(25)29-15-21(28)26-11-3-5-17-4-1-2-6-20(17)26/h1-2,4,6-10,13,27H,3,5,11-12,14-15H2
InChIKeyAUSYVTZYWFMNLA-UHFFFAOYSA-N
XLogP3.63
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 7621735
2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 7621733
2-[1-[(2,6-difluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 41159064
2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-3-(4-fluorophenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4144070
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[[4-(4-fluorophenyl)-5-[(1S)-1-piperidin-1-ylethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 40891580
1-(3,4-dihydro-2H-quinolin-1-yl)-2-phenylsulfanylethanone
CID 3476595
2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 7621266
2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-1-(2,3-dihydroindol-1-yl)ethanone
CID 22576231
3-benzyl-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-6-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 46329692
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[4-(4-fluorophenyl)pyrazol-1-yl]ethanone
CID 71801680
N-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-1-(4-fluorophenyl)methanesulfonamide
CID 110370861
3-[(3-chlorophenyl)methyl]-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 46925123

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylethanone (CID 7621729) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylethanone is O=C(CSc1nc(CO)cn1Cc1ccc(F)cc1)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylethanone?
The InChIKey is AUSYVTZYWFMNLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c23-18-9-7-16(8-10-18)12-25-13-19(14-27)24-22(25)29-15-21(28)26-11-3-5-17-4-1-2-6-20(17)26/h1-2,4,6-10,13,27H,3,5,11-12,14-15H2.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylethanone has a molecular weight of 411.50 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 7621729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).