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

C24H28FNO3 — CID 10200831

IUPAC2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cccc(F)c3)CC1)C2
InChIInChI=1S/C24H28FNO3/c1-28-22-13-18-12-19(24(27)21(18)14-23(22)29-2)10-16-6-8-26(9-7-16)15-17-4-3-5-20(25)11-17/h3-5,11,13-14,16,19H,6-10,12,15H2,1-2H3
InChIKeyWIBAQCAJLVMGFE-UHFFFAOYSA-N
MW397.49 g/mol
LogP4.50
Rot. Bonds6

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

2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (PubChem CID 10200831) has the molecular formula C24H28FNO3 and a molecular weight of 397.49 g/mol. Its IUPAC name is 2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
PubChem CID10200831
Molecular FormulaC24H28FNO3
Molecular Weight397.49 g/mol
Exact Mass397.21
IUPAC Name2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one
SMILESCOc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cccc(F)c3)CC1)C2
InChIInChI=1S/C24H28FNO3/c1-28-22-13-18-12-19(24(27)21(18)14-23(22)29-2)10-16-6-8-26(9-7-16)15-17-4-3-5-20(25)11-17/h3-5,11,13-14,16,19H,6-10,12,15H2,1-2H3
InChIKeyWIBAQCAJLVMGFE-UHFFFAOYSA-N
XLogP4.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.49
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The IUPAC name of 2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one (CID 10200831) is 2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The canonical SMILES for 2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is COc1cc2c(cc1OC)C(=O)C(CC1CCN(Cc3cccc(F)c3)CC1)C2.
What is the InChIKey of 2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
The InChIKey is WIBAQCAJLVMGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28FNO3/c1-28-22-13-18-12-19(24(27)21(18)14-23(22)29-2)10-16-6-8-26(9-7-16)15-17-4-3-5-20(25)11-17/h3-5,11,13-14,16,19H,6-10,12,15H2,1-2H3.
What are the key properties of 2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one?
2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one has a molecular weight of 397.49 g/mol, XLogP of 4.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-fluorophenyl)methyl]piperidin-4-yl]methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 10200831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).