bis((Z)-but-2-enedioic acid);1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-(1-phenylprop-1-en-2-yl)piperazine

C35H35FN2O9 — CID 171370497

IUPACbis((Z)-but-2-enedioic acid);1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-(1-phenylprop-1-en-2-yl)piperazine
SMILESCC(=Cc1ccccc1)N1CCN(C2c3ccccc3COc3cc(F)ccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C27H27FN2O.2C4H4O4/c1-20(17-21-7-3-2-4-8-21)29-13-15-30(16-14-29)27-24-10-6-5-9-22(24)19-31-26-18-23(28)11-12-25(26)27;2*5-3(6)1-2-4(7)8/h2-12,17-18,27H,13-16,19H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyYMRUECAMPHWJPA-SPIKMXEPSA-N
MW646.67 g/mol
LogP4.91
Rot. Bonds7

About bis((Z)-but-2-enedioic acid);1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-(1-phenylprop-1-en-2-yl)piperazine

bis((Z)-but-2-enedioic acid);1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-(1-phenylprop-1-en-2-yl)piperazine (PubChem CID 171370497) has the molecular formula C35H35FN2O9 and a molecular weight of 646.67 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-(1-phenylprop-1-en-2-yl)piperazine.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-(1-phenylprop-1-en-2-yl)piperazine
PubChem CID171370497
Molecular FormulaC35H35FN2O9
Molecular Weight646.67 g/mol
Exact Mass646.23
IUPAC Namebis((Z)-but-2-enedioic acid);1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-(1-phenylprop-1-en-2-yl)piperazine
SMILESCC(=Cc1ccccc1)N1CCN(C2c3ccccc3COc3cc(F)ccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C27H27FN2O.2C4H4O4/c1-20(17-21-7-3-2-4-8-21)29-13-15-30(16-14-29)27-24-10-6-5-9-22(24)19-31-26-18-23(28)11-12-25(26)27;2*5-3(6)1-2-4(7)8/h2-12,17-18,27H,13-16,19H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyYMRUECAMPHWJPA-SPIKMXEPSA-N
XLogP4.91
TPSA164.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.67
LogP ≤ 54.91
H-Bond Donors ≤ 54
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-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-(1-phenylprop-1-en-2-yl)piperazine?
The IUPAC name of bis((Z)-but-2-enedioic acid);1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-(1-phenylprop-1-en-2-yl)piperazine (CID 171370497) is bis((Z)-but-2-enedioic acid);1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-(1-phenylprop-1-en-2-yl)piperazine.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-(1-phenylprop-1-en-2-yl)piperazine?
The canonical SMILES for bis((Z)-but-2-enedioic acid);1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-(1-phenylprop-1-en-2-yl)piperazine is CC(=Cc1ccccc1)N1CCN(C2c3ccccc3COc3cc(F)ccc32)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-(1-phenylprop-1-en-2-yl)piperazine?
The InChIKey is YMRUECAMPHWJPA-SPIKMXEPSA-N. The full InChI is InChI=1S/C27H27FN2O.2C4H4O4/c1-20(17-21-7-3-2-4-8-21)29-13-15-30(16-14-29)27-24-10-6-5-9-22(24)19-31-26-18-23(28)11-12-25(26)27;2*5-3(6)1-2-4(7)8/h2-12,17-18,27H,13-16,19H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-(1-phenylprop-1-en-2-yl)piperazine?
bis((Z)-but-2-enedioic acid);1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-(1-phenylprop-1-en-2-yl)piperazine has a molecular weight of 646.67 g/mol, XLogP of 4.91, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);1-(3-fluoro-6,11-dihydrobenzo[c][1]benzoxepin-11-yl)-4-(1-phenylprop-1-en-2-yl)piperazine is sourced from PubChem (CID 171370497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).