2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dihydro-3H-inden-1-one

C25H32FNO3 — CID 163780681

IUPAC2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dihydro-3H-inden-1-one
SMILESCOC1C=C2CC(F)(CC3CCN(Cc4cccc(C)c4)CC3)C(=O)C2=CC1OC
InChIInChI=1S/C25H32FNO3/c1-17-5-4-6-19(11-17)16-27-9-7-18(8-10-27)14-25(26)15-20-12-22(29-2)23(30-3)13-21(20)24(25)28/h4-6,11-13,18,22-23H,7-10,14-16H2,1-3H3
InChIKeyMOIGMLKMIXJUIA-UHFFFAOYSA-N
MW413.53 g/mol
LogP4.17
Rot. Bonds6

About 2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dihydro-3H-inden-1-one

2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dihydro-3H-inden-1-one (PubChem CID 163780681) has the molecular formula C25H32FNO3 and a molecular weight of 413.53 g/mol. Its IUPAC name is 2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dihydro-3H-inden-1-one.

Molecular Properties

Compound Name2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dihydro-3H-inden-1-one
PubChem CID163780681
Molecular FormulaC25H32FNO3
Molecular Weight413.53 g/mol
Exact Mass413.24
IUPAC Name2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dihydro-3H-inden-1-one
SMILESCOC1C=C2CC(F)(CC3CCN(Cc4cccc(C)c4)CC3)C(=O)C2=CC1OC
InChIInChI=1S/C25H32FNO3/c1-17-5-4-6-19(11-17)16-27-9-7-18(8-10-27)14-25(26)15-20-12-22(29-2)23(30-3)13-21(20)24(25)28/h4-6,11-13,18,22-23H,7-10,14-16H2,1-3H3
InChIKeyMOIGMLKMIXJUIA-UHFFFAOYSA-N
XLogP4.17
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dihydro-3H-inden-1-one with MolForge

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Related Compounds

2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride
CID 10204115
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 62593278
2-[(1-benzylpiperidin-4-yl)methyl]-2-fluoro-3H-inden-1-one
CID 10149941
methyl 2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980866
2,7-difluoro-5,6-dimethoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one
CID 118301538
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3,5,6-tetrahydroinden-1-one
CID 147928341
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119927879
2,2,2-trifluoro-N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 83983429
2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 114802511
1-[(3-methylphenyl)methyl]-4-propan-2-ylpiperidine
CID 153136361
2-[1-[(3-methylphenyl)methyl]piperidin-4-yl]acetohydrazide
CID 17221703
N-(2,3-dihydro-1H-inden-2-ylmethyl)-1-[1-[(3-methylphenyl)methyl]piperidin-4-yl]methanamine
CID 67821615

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dihydro-3H-inden-1-one?
The IUPAC name of 2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dihydro-3H-inden-1-one (CID 163780681) is 2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dihydro-3H-inden-1-one.
What is the SMILES notation for 2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dihydro-3H-inden-1-one?
The canonical SMILES for 2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dihydro-3H-inden-1-one is COC1C=C2CC(F)(CC3CCN(Cc4cccc(C)c4)CC3)C(=O)C2=CC1OC.
What is the InChIKey of 2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dihydro-3H-inden-1-one?
The InChIKey is MOIGMLKMIXJUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FNO3/c1-17-5-4-6-19(11-17)16-27-9-7-18(8-10-27)14-25(26)15-20-12-22(29-2)23(30-3)13-21(20)24(25)28/h4-6,11-13,18,22-23H,7-10,14-16H2,1-3H3.
What are the key properties of 2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dihydro-3H-inden-1-one?
2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dihydro-3H-inden-1-one has a molecular weight of 413.53 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dihydro-3H-inden-1-one is sourced from PubChem (CID 163780681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).