6,7-diethoxy-2-fluoro-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydronaphthalen-1-one

C28H36FNO3 — CID 142266489

IUPAC6,7-diethoxy-2-fluoro-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydronaphthalen-1-one
SMILESCCOc1cc2c(cc1OCC)C(=O)C(F)(CC1CCN(Cc3ccccc3C)CC1)CC2
InChIInChI=1S/C28H36FNO3/c1-4-32-25-16-22-10-13-28(29,27(31)24(22)17-26(25)33-5-2)18-21-11-14-30(15-12-21)19-23-9-7-6-8-20(23)3/h6-9,16-17,21H,4-5,10-15,18-19H2,1-3H3
InChIKeyGJEBJJIDYNRZGZ-UHFFFAOYSA-N
MW453.60 g/mol
LogP5.93
Rot. Bonds8

About 6,7-diethoxy-2-fluoro-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydronaphthalen-1-one

6,7-diethoxy-2-fluoro-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydronaphthalen-1-one (PubChem CID 142266489) has the molecular formula C28H36FNO3 and a molecular weight of 453.60 g/mol. Its IUPAC name is 6,7-diethoxy-2-fluoro-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name6,7-diethoxy-2-fluoro-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydronaphthalen-1-one
PubChem CID142266489
Molecular FormulaC28H36FNO3
Molecular Weight453.60 g/mol
Exact Mass453.27
IUPAC Name6,7-diethoxy-2-fluoro-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydronaphthalen-1-one
SMILESCCOc1cc2c(cc1OCC)C(=O)C(F)(CC1CCN(Cc3ccccc3C)CC1)CC2
InChIInChI=1S/C28H36FNO3/c1-4-32-25-16-22-10-13-28(29,27(31)24(22)17-26(25)33-5-2)18-21-11-14-30(15-12-21)19-23-9-7-6-8-20(23)3/h6-9,16-17,21H,4-5,10-15,18-19H2,1-3H3
InChIKeyGJEBJJIDYNRZGZ-UHFFFAOYSA-N
XLogP5.93
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-diethoxy-2-fluoro-2-[[1-[(2-fluorophenyl)methyl]piperidin-4-yl]methyl]-3H-inden-1-one;hydrochloride
CID 68958404
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]-3H-inden-1-one;hydrochloride
CID 10204115
1-[(2-methylphenyl)methyl]-4-(pyrazol-1-ylmethyl)piperidine
CID 90495315
2-[(1-benzylpiperidin-4-yl)methyl]-2-fluoro-3H-inden-1-one
CID 10149941
1-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]piperidin-4-ol
CID 67960796
N-[(2-ethoxyphenyl)methyl]-1-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 46775726
2-[(1-benzylpiperidin-4-yl)methyl]-5-ethoxy-6-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 68955175
[1-[(2-ethoxyphenyl)methyl]piperidin-4-yl]methanamine
CID 54793651
1-[(4-ethoxyphenyl)methyl]-4-[(2-methylphenyl)methyl]piperazine
CID 883444
6,7-dimethoxy-2-[(2-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline
CID 1377084

Frequently Asked Questions

What is the IUPAC name of 6,7-diethoxy-2-fluoro-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydronaphthalen-1-one?
The IUPAC name of 6,7-diethoxy-2-fluoro-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydronaphthalen-1-one (CID 142266489) is 6,7-diethoxy-2-fluoro-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 6,7-diethoxy-2-fluoro-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 6,7-diethoxy-2-fluoro-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydronaphthalen-1-one is CCOc1cc2c(cc1OCC)C(=O)C(F)(CC1CCN(Cc3ccccc3C)CC1)CC2.
What is the InChIKey of 6,7-diethoxy-2-fluoro-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydronaphthalen-1-one?
The InChIKey is GJEBJJIDYNRZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FNO3/c1-4-32-25-16-22-10-13-28(29,27(31)24(22)17-26(25)33-5-2)18-21-11-14-30(15-12-21)19-23-9-7-6-8-20(23)3/h6-9,16-17,21H,4-5,10-15,18-19H2,1-3H3.
What are the key properties of 6,7-diethoxy-2-fluoro-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydronaphthalen-1-one?
6,7-diethoxy-2-fluoro-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydronaphthalen-1-one has a molecular weight of 453.60 g/mol, XLogP of 5.93, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-diethoxy-2-fluoro-2-[[1-[(2-methylphenyl)methyl]piperidin-4-yl]methyl]-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 142266489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).