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

C24H27F2NO3 — CID 156583278

IUPAC(2S)-2-[[4-fluoro-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)[C@H](CC1(F)CCN(Cc3cccc(F)c3)CC1)C2
InChIInChI=1S/C24H27F2NO3/c1-29-21-12-17-11-18(23(28)20(17)13-22(21)30-2)14-24(26)6-8-27(9-7-24)15-16-4-3-5-19(25)10-16/h3-5,10,12-13,18H,6-9,11,14-15H2,1-2H3/t18-/m0/s1
InChIKeyBVXQHSRGCUOBMQ-SFHVURJKSA-N
MW415.48 g/mol
LogP4.59
Rot. Bonds6

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

(2S)-2-[[4-fluoro-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 156583278) has the molecular formula C24H27F2NO3 and a molecular weight of 415.48 g/mol. Its IUPAC name is (2S)-2-[[4-fluoro-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name(2S)-2-[[4-fluoro-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID156583278
Molecular FormulaC24H27F2NO3
Molecular Weight415.48 g/mol
Exact Mass415.20
IUPAC Name(2S)-2-[[4-fluoro-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)[C@H](CC1(F)CCN(Cc3cccc(F)c3)CC1)C2
InChIInChI=1S/C24H27F2NO3/c1-29-21-12-17-11-18(23(28)20(17)13-22(21)30-2)14-24(26)6-8-27(9-7-24)15-16-4-3-5-19(25)10-16/h3-5,10,12-13,18H,6-9,11,14-15H2,1-2H3/t18-/m0/s1
InChIKeyBVXQHSRGCUOBMQ-SFHVURJKSA-N
XLogP4.59
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[4-fluoro-1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 164610635
5,6-diethoxy-2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-2,3-dihydroinden-1-one
CID 10173392
2-[(4-fluoropiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 118339063
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
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride
CID 89401154
2-[[3-fluoro-8-[(2,3,4,5,6-pentafluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 74539526
[4-[[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]methyl]phenyl] thiohypofluorite;ethane
CID 143118935
2-[[3-fluoro-8-[(2-fluoro-6-nitrophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 74539447
2-benzyl-5,6-dimethoxy-2,3-dihydroinden-1-one
CID 10902071
2-[(1-benzylpiperidin-4-yl)methyl]-5-ethoxy-6-methoxy-2,3-dihydroinden-1-one;hydrochloride
CID 68955175

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-fluoro-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of (2S)-2-[[4-fluoro-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 156583278) is (2S)-2-[[4-fluoro-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for (2S)-2-[[4-fluoro-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for (2S)-2-[[4-fluoro-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)[C@H](CC1(F)CCN(Cc3cccc(F)c3)CC1)C2.
What is the InChIKey of (2S)-2-[[4-fluoro-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is BVXQHSRGCUOBMQ-SFHVURJKSA-N. The full InChI is InChI=1S/C24H27F2NO3/c1-29-21-12-17-11-18(23(28)20(17)13-22(21)30-2)14-24(26)6-8-27(9-7-24)15-16-4-3-5-19(25)10-16/h3-5,10,12-13,18H,6-9,11,14-15H2,1-2H3/t18-/m0/s1.
What are the key properties of (2S)-2-[[4-fluoro-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
(2S)-2-[[4-fluoro-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 415.48 g/mol, XLogP of 4.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-fluoro-1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 156583278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).