3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one;hydrate;dihydrochloride

C24H31Cl2F2N3O3 — CID 52944195

IUPAC3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one;hydrate;dihydrochloride
SMILESCl.Cl.O.O=C1OCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIInChI=1S/C24H27F2N3O2.2ClH.H2O/c25-18-3-1-17(2-4-18)21-16-23(22-15-19(26)5-6-20(21)22)28-10-7-27(8-11-28)9-12-29-13-14-31-24(29)30;;;/h1-6,15,21,23H,7-14,16H2;2*1H;1H2
InChIKeyOFORFHUOHDZKCY-UHFFFAOYSA-N
MW518.43 g/mol
LogP3.63
Rot. Bonds5

About 3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one;hydrate;dihydrochloride

3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one;hydrate;dihydrochloride (PubChem CID 52944195) has the molecular formula C24H31Cl2F2N3O3 and a molecular weight of 518.43 g/mol. Its IUPAC name is 3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one;hydrate;dihydrochloride.

Molecular Properties

Compound Name3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one;hydrate;dihydrochloride
PubChem CID52944195
Molecular FormulaC24H31Cl2F2N3O3
Molecular Weight518.43 g/mol
Exact Mass517.17
IUPAC Name3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one;hydrate;dihydrochloride
SMILESCl.Cl.O.O=C1OCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1
InChIInChI=1S/C24H27F2N3O2.2ClH.H2O/c25-18-3-1-17(2-4-18)21-16-23(22-15-19(26)5-6-20(21)22)28-10-7-27(8-11-28)9-12-29-13-14-31-24(29)30;;;/h1-6,15,21,23H,7-14,16H2;2*1H;1H2
InChIKeyOFORFHUOHDZKCY-UHFFFAOYSA-N
XLogP3.63
TPSA67.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.43
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one;hydrate;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one;hydrate;dihydrochloride?
The IUPAC name of 3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one;hydrate;dihydrochloride (CID 52944195) is 3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one;hydrate;dihydrochloride.
What is the SMILES notation for 3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one;hydrate;dihydrochloride?
The canonical SMILES for 3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one;hydrate;dihydrochloride is Cl.Cl.O.O=C1OCCN1CCN1CCN(C2CC(c3ccc(F)cc3)c3ccc(F)cc32)CC1.
What is the InChIKey of 3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one;hydrate;dihydrochloride?
The InChIKey is OFORFHUOHDZKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O2.2ClH.H2O/c25-18-3-1-17(2-4-18)21-16-23(22-15-19(26)5-6-20(21)22)28-10-7-27(8-11-28)9-12-29-13-14-31-24(29)30;;;/h1-6,15,21,23H,7-14,16H2;2*1H;1H2.
What are the key properties of 3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one;hydrate;dihydrochloride?
3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one;hydrate;dihydrochloride has a molecular weight of 518.43 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[6-fluoro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]-1,3-oxazolidin-2-one;hydrate;dihydrochloride is sourced from PubChem (CID 52944195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).