[4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane

C26H34FNO3S — CID 143118935

IUPAC[4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane
SMILESCC.COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc(SF)cc3)CC1)C2
InChIInChI=1S/C24H28FNO3S.C2H6/c1-28-22-13-18-12-19(24(27)21(18)14-23(22)29-2)11-16-7-9-26(10-8-16)15-17-3-5-20(30-25)6-4-17;1-2/h3-6,13-14,16,19H,7-12,15H2,1-2H3;1-2H3
InChIKeyLFTAIBKHKJBIKU-UHFFFAOYSA-N
MW459.63 g/mol
LogP6.36
Rot. Bonds7

About [4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane

[4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane (PubChem CID 143118935) has the molecular formula C26H34FNO3S and a molecular weight of 459.63 g/mol. Its IUPAC name is [4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane.

Molecular Properties

Compound Name[4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane
PubChem CID143118935
Molecular FormulaC26H34FNO3S
Molecular Weight459.63 g/mol
Exact Mass459.22
IUPAC Name[4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane
SMILESCC.COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc(SF)cc3)CC1)C2
InChIInChI=1S/C24H28FNO3S.C2H6/c1-28-22-13-18-12-19(24(27)21(18)14-23(22)29-2)11-16-7-9-26(10-8-16)15-17-3-5-20(30-25)6-4-17;1-2/h3-6,13-14,16,19H,7-12,15H2,1-2H3;1-2H3
InChIKeyLFTAIBKHKJBIKU-UHFFFAOYSA-N
XLogP6.36
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-((1,2,3,4,5,6-13C6)cyclohexatrienylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 169439340
(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CID 70695523
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene
CID 118256682
5-ethoxy-6-methoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 71013646
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride
CID 89401154
5,6-dimethoxy-2-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one;hydrochloride
CID 14553659
2-[(1-benzylpiperidin-4-yl)methyl]-5-ethoxy-6-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 68955175
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;2,3-dihydroxybutanedioic acid
CID 56947395
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2,3-dihydroinden-1-one
CID 10310354
5,6-dimethoxy-2-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 14553670
2-[(1-benzylpiperidin-4-yl)methyl]-6-methoxy-3-oxo-1,2-dihydroindene-5-carbaldehyde
CID 58830623
2-[(1-benzylpiperidin-4-yl)methyl]-4,7-dideuterio-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 46240503

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane?
The IUPAC name of [4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane (CID 143118935) is [4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane.
What is the SMILES notation for [4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane?
The canonical SMILES for [4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane is CC.COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3ccc(SF)cc3)CC1)C2.
What is the InChIKey of [4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane?
The InChIKey is LFTAIBKHKJBIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO3S.C2H6/c1-28-22-13-18-12-19(24(27)21(18)14-23(22)29-2)11-16-7-9-26(10-8-16)15-17-3-5-20(30-25)6-4-17;1-2/h3-6,13-14,16,19H,7-12,15H2,1-2H3;1-2H3.
What are the key properties of [4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane?
[4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane has a molecular weight of 459.63 g/mol, XLogP of 6.36, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane is sourced from PubChem (CID 143118935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).