1-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one;hydrate

C24H31FN4O2 — CID 52949082

IUPAC1-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one;hydrate
SMILESO.O=C1NCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccccc32)CC1
InChIInChI=1S/C24H29FN4O.H2O/c25-19-7-5-18(6-8-19)22-17-23(21-4-2-1-3-20(21)22)28-14-11-27(12-15-28)13-16-29-10-9-26-24(29)30;/h1-8,22-23H,9-17H2,(H,26,30);1H2/t22-,23+;/m1./s1
InChIKeyFZOYCYIDVSJNOK-RFPXDPOKSA-N
MW426.54 g/mol
LogP2.22
Rot. Bonds5

About 1-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one;hydrate

1-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one;hydrate (PubChem CID 52949082) has the molecular formula C24H31FN4O2 and a molecular weight of 426.54 g/mol. Its IUPAC name is 1-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one;hydrate.

Molecular Properties

Compound Name1-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one;hydrate
PubChem CID52949082
Molecular FormulaC24H31FN4O2
Molecular Weight426.54 g/mol
Exact Mass426.24
IUPAC Name1-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one;hydrate
SMILESO.O=C1NCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccccc32)CC1
InChIInChI=1S/C24H29FN4O.H2O/c25-19-7-5-18(6-8-19)22-17-23(21-4-2-1-3-20(21)22)28-14-11-27(12-15-28)13-16-29-10-9-26-24(29)30;/h1-8,22-23H,9-17H2,(H,26,30);1H2/t22-,23+;/m1./s1
InChIKeyFZOYCYIDVSJNOK-RFPXDPOKSA-N
XLogP2.22
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one;hydrate?
The IUPAC name of 1-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one;hydrate (CID 52949082) is 1-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one;hydrate.
What is the SMILES notation for 1-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one;hydrate?
The canonical SMILES for 1-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one;hydrate is O.O=C1NCCN1CCN1CCN([C@H]2C[C@H](c3ccc(F)cc3)c3ccccc32)CC1.
What is the InChIKey of 1-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one;hydrate?
The InChIKey is FZOYCYIDVSJNOK-RFPXDPOKSA-N. The full InChI is InChI=1S/C24H29FN4O.H2O/c25-19-7-5-18(6-8-19)22-17-23(21-4-2-1-3-20(21)22)28-14-11-27(12-15-28)13-16-29-10-9-26-24(29)30;/h1-8,22-23H,9-17H2,(H,26,30);1H2/t22-,23+;/m1./s1.
What are the key properties of 1-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one;hydrate?
1-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one;hydrate has a molecular weight of 426.54 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[(1S,3R)-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one;hydrate is sourced from PubChem (CID 52949082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).