3-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-2,3-dihydroinden-1-one

C24H27FN2O2 — CID 10810641

IUPAC3-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-2,3-dihydroinden-1-one
SMILESO=C(CCCN1CCN(CC2CC(=O)c3ccccc32)CC1)c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O2/c25-20-9-7-18(8-10-20)23(28)6-3-11-26-12-14-27(15-13-26)17-19-16-24(29)22-5-2-1-4-21(19)22/h1-2,4-5,7-10,19H,3,6,11-17H2
InChIKeyDLVXCUGDQCNSLY-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.78
Rot. Bonds7

About 3-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-2,3-dihydroinden-1-one

3-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-2,3-dihydroinden-1-one (PubChem CID 10810641) has the molecular formula C24H27FN2O2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 3-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name3-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-2,3-dihydroinden-1-one
PubChem CID10810641
Molecular FormulaC24H27FN2O2
Molecular Weight394.49 g/mol
Exact Mass394.21
IUPAC Name3-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-2,3-dihydroinden-1-one
SMILESO=C(CCCN1CCN(CC2CC(=O)c3ccccc32)CC1)c1ccc(F)cc1
InChIInChI=1S/C24H27FN2O2/c25-20-9-7-18(8-10-20)23(28)6-3-11-26-12-14-27(15-13-26)17-19-16-24(29)22-5-2-1-4-21(19)22/h1-2,4-5,7-10,19H,3,6,11-17H2
InChIKeyDLVXCUGDQCNSLY-UHFFFAOYSA-N
XLogP3.78
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-2,3-dihydroinden-1-one?
The IUPAC name of 3-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-2,3-dihydroinden-1-one (CID 10810641) is 3-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-2,3-dihydroinden-1-one.
What is the SMILES notation for 3-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-2,3-dihydroinden-1-one?
The canonical SMILES for 3-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-2,3-dihydroinden-1-one is O=C(CCCN1CCN(CC2CC(=O)c3ccccc32)CC1)c1ccc(F)cc1.
What is the InChIKey of 3-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-2,3-dihydroinden-1-one?
The InChIKey is DLVXCUGDQCNSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN2O2/c25-20-9-7-18(8-10-20)23(28)6-3-11-26-12-14-27(15-13-26)17-19-16-24(29)22-5-2-1-4-21(19)22/h1-2,4-5,7-10,19H,3,6,11-17H2.
What are the key properties of 3-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-2,3-dihydroinden-1-one?
3-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-2,3-dihydroinden-1-one has a molecular weight of 394.49 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(4-fluorophenyl)-4-oxobutyl]piperazin-1-yl]methyl]-2,3-dihydroinden-1-one is sourced from PubChem (CID 10810641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).