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

C25H31ClFNO3 — CID 10204115

IUPAC2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(F)(CC1CCN(Cc3cccc(C)c3)CC1)C2.Cl
InChIInChI=1S/C25H30FNO3.ClH/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;/h4-6,11-13,18H,7-10,14-16H2,1-3H3;1H
InChIKeyHHNFINYNQZTOOT-UHFFFAOYSA-N
MW447.98 g/mol
LogP5.18
Rot. Bonds6

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

2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride (PubChem CID 10204115) has the molecular formula C25H31ClFNO3 and a molecular weight of 447.98 g/mol. Its IUPAC name is 2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride.

Molecular Properties

Compound Name2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride
PubChem CID10204115
Molecular FormulaC25H31ClFNO3
Molecular Weight447.98 g/mol
Exact Mass447.20
IUPAC Name2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride
SMILESCOc1cc2c(cc1OC)C(=O)C(F)(CC1CCN(Cc3cccc(C)c3)CC1)C2.Cl
InChIInChI=1S/C25H30FNO3.ClH/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;/h4-6,11-13,18H,7-10,14-16H2,1-3H3;1H
InChIKeyHHNFINYNQZTOOT-UHFFFAOYSA-N
XLogP5.18
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.98
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5,6-diethoxy-2-fluoro-2-[[1-[(4-fluorophenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride
CID 68952193
2-[[1-[(3,5-difluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-diethoxy-2-fluoro-3H-inden-1-one;hydrochloride
CID 68950896
2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-5,6-dihydro-3H-inden-1-one
CID 163780681
5,6-diethoxy-2-fluoro-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride
CID 68958404
2-[(1-benzylpiperidin-4-yl)methyl]-2-fluoro-3H-inden-1-one
CID 10149941
2,7-difluoro-5,6-dimethoxy-2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one
CID 118301538
6,7-diethoxy-2-fluoro-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydronaphthalen-1-one
CID 142266489
methyl 2-[1-[(3-methylphenyl)methyl]pyrrolidin-3-yl]acetate
CID 83980866
(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CID 70695523
N-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]ethanamine;hydrochloride
CID 119927879
tetradecanoyloxy 2-[2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-3-oxo-1H-inden-2-yl]tetradecaneperoxoate;hydrochloride
CID 169080338
(2Z)-2-[(1-benzylpiperidin-4-yl)methylidene]-5,6-dimethoxy-3H-inden-1-one;hydrochloride
CID 10179996

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride?
The IUPAC name of 2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride (CID 10204115) is 2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride.
What is the SMILES notation for 2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride?
The canonical SMILES for 2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride is COc1cc2c(cc1OC)C(=O)C(F)(CC1CCN(Cc3cccc(C)c3)CC1)C2.Cl.
What is the InChIKey of 2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride?
The InChIKey is HHNFINYNQZTOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FNO3.ClH/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;/h4-6,11-13,18H,7-10,14-16H2,1-3H3;1H.
What are the key properties of 2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride?
2-fluoro-5,6-dimethoxy-2-[[1-[(3-methylphenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride has a molecular weight of 447.98 g/mol, XLogP of 5.18, 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]-3H-inden-1-one;hydrochloride is sourced from PubChem (CID 10204115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).