bis((Z)-but-2-enedioic acid);1-[2-[4-[(1R,3R)-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one

C32H37FN4O9 — CID 52940570

IUPACbis((Z)-but-2-enedioic acid);1-[2-[4-[(1R,3R)-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCN1CCN1CCN([C@@H]2C[C@@H](c3ccccc3F)c3ccccc32)CC1
InChIInChI=1S/C24H29FN4O.2C4H4O4/c25-22-8-4-3-6-19(22)21-17-23(20-7-2-1-5-18(20)21)28-14-11-27(12-15-28)13-16-29-10-9-26-24(29)30;2*5-3(6)1-2-4(7)8/h1-8,21,23H,9-17H2,(H,26,30);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-/t21-,23-;;/m1../s1
InChIKeyGLDMTISNQQREIK-BPPOWNGYSA-N
MW640.67 g/mol
LogP2.47
Rot. Bonds9

About bis((Z)-but-2-enedioic acid);1-[2-[4-[(1R,3R)-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one

bis((Z)-but-2-enedioic acid);1-[2-[4-[(1R,3R)-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one (PubChem CID 52940570) has the molecular formula C32H37FN4O9 and a molecular weight of 640.67 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);1-[2-[4-[(1R,3R)-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);1-[2-[4-[(1R,3R)-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one
PubChem CID52940570
Molecular FormulaC32H37FN4O9
Molecular Weight640.67 g/mol
Exact Mass640.25
IUPAC Namebis((Z)-but-2-enedioic acid);1-[2-[4-[(1R,3R)-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCN1CCN1CCN([C@@H]2C[C@@H](c3ccccc3F)c3ccccc32)CC1
InChIInChI=1S/C24H29FN4O.2C4H4O4/c25-22-8-4-3-6-19(22)21-17-23(20-7-2-1-5-18(20)21)28-14-11-27(12-15-28)13-16-29-10-9-26-24(29)30;2*5-3(6)1-2-4(7)8/h1-8,21,23H,9-17H2,(H,26,30);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-/t21-,23-;;/m1../s1
InChIKeyGLDMTISNQQREIK-BPPOWNGYSA-N
XLogP2.47
TPSA188.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.67
LogP ≤ 52.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);1-[2-[4-[(1R,3R)-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one?
The IUPAC name of bis((Z)-but-2-enedioic acid);1-[2-[4-[(1R,3R)-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one (CID 52940570) is bis((Z)-but-2-enedioic acid);1-[2-[4-[(1R,3R)-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);1-[2-[4-[(1R,3R)-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one?
The canonical SMILES for bis((Z)-but-2-enedioic acid);1-[2-[4-[(1R,3R)-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one is O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCN1CCN1CCN([C@@H]2C[C@@H](c3ccccc3F)c3ccccc32)CC1.
What is the InChIKey of bis((Z)-but-2-enedioic acid);1-[2-[4-[(1R,3R)-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one?
The InChIKey is GLDMTISNQQREIK-BPPOWNGYSA-N. The full InChI is InChI=1S/C24H29FN4O.2C4H4O4/c25-22-8-4-3-6-19(22)21-17-23(20-7-2-1-5-18(20)21)28-14-11-27(12-15-28)13-16-29-10-9-26-24(29)30;2*5-3(6)1-2-4(7)8/h1-8,21,23H,9-17H2,(H,26,30);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-/t21-,23-;;/m1../s1.
What are the key properties of bis((Z)-but-2-enedioic acid);1-[2-[4-[(1R,3R)-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one?
bis((Z)-but-2-enedioic acid);1-[2-[4-[(1R,3R)-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one has a molecular weight of 640.67 g/mol, XLogP of 2.47, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);1-[2-[4-[(1R,3R)-3-(2-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethyl]imidazolidin-2-one is sourced from PubChem (CID 52940570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).