5,6-diethoxy-2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one

C26H32FNO3 — CID 10173392

IUPAC5,6-diethoxy-2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
SMILESCCOc1cc2c(cc1OCC)C(=O)C(CC1CCN(Cc3cccc(F)c3)CC1)C2
InChIInChI=1S/C26H32FNO3/c1-3-30-24-15-20-14-21(26(29)23(20)16-25(24)31-4-2)12-18-8-10-28(11-9-18)17-19-6-5-7-22(27)13-19/h5-7,13,15-16,18,21H,3-4,8-12,14,17H2,1-2H3
InChIKeyHMUHFNJQACWEPP-UHFFFAOYSA-N
MW425.54 g/mol
LogP5.28
Rot. Bonds8

About 5,6-diethoxy-2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one

5,6-diethoxy-2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one (PubChem CID 10173392) has the molecular formula C26H32FNO3 and a molecular weight of 425.54 g/mol. Its IUPAC name is 5,6-diethoxy-2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name5,6-diethoxy-2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
PubChem CID10173392
Molecular FormulaC26H32FNO3
Molecular Weight425.54 g/mol
Exact Mass425.24
IUPAC Name5,6-diethoxy-2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
SMILESCCOc1cc2c(cc1OCC)C(=O)C(CC1CCN(Cc3cccc(F)c3)CC1)C2
InChIInChI=1S/C26H32FNO3/c1-3-30-24-15-20-14-21(26(29)23(20)16-25(24)31-4-2)12-18-8-10-28(11-9-18)17-19-6-5-7-22(27)13-19/h5-7,13,15-16,18,21H,3-4,8-12,14,17H2,1-2H3
InChIKeyHMUHFNJQACWEPP-UHFFFAOYSA-N
XLogP5.28
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.54
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5,6-diethoxy-2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one with MolForge

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Related Compounds

2-[(1-benzylpiperidin-4-yl)methyl]-5-ethoxy-6-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 68955175
2-[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2,3-dihydroinden-1-one
CID 10310354
2-[[1-((1,2,3,4,5,6-13C6)cyclohexatrienylmethyl)piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 169439340
5-ethoxy-6-methoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 71013646
(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;methanol;hydrochloride
CID 89401154
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;bromomethylbenzene
CID 118256682
[4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane
CID 143118935
5,6-dimethoxy-2-[[1-(pyridin-3-ylmethyl)piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 14553670
(2S)-2-[[4-fluoro-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 156583278
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;2,3-dihydroxybutanedioic acid
CID 56947395
2-[(1-benzylpiperidin-4-yl)methyl]-6-methoxy-3-oxo-1,2-dihydroindene-5-carbaldehyde
CID 58830623

Frequently Asked Questions

What is the IUPAC name of 5,6-diethoxy-2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one?
The IUPAC name of 5,6-diethoxy-2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one (CID 10173392) is 5,6-diethoxy-2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 5,6-diethoxy-2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 5,6-diethoxy-2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one is CCOc1cc2c(cc1OCC)C(=O)C(CC1CCN(Cc3cccc(F)c3)CC1)C2.
What is the InChIKey of 5,6-diethoxy-2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one?
The InChIKey is HMUHFNJQACWEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FNO3/c1-3-30-24-15-20-14-21(26(29)23(20)16-25(24)31-4-2)12-18-8-10-28(11-9-18)17-19-6-5-7-22(27)13-19/h5-7,13,15-16,18,21H,3-4,8-12,14,17H2,1-2H3.
What are the key properties of 5,6-diethoxy-2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one?
5,6-diethoxy-2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one has a molecular weight of 425.54 g/mol, XLogP of 5.28, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diethoxy-2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 10173392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).