bis((E)-but-2-enedioic acid);1-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine

C28H28F4N2O8S — CID 6447551

IUPACbis((E)-but-2-enedioic acid);1-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H20F4N2S.2C4H4O4/c1-25-6-8-26(9-7-25)17-10-13-2-4-15(21)12-19(13)27-18-5-3-14(11-16(17)18)20(22,23)24;2*5-3(6)1-2-4(7)8/h2-5,11-12,17H,6-10H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyKIHWMORIMNJWAP-LVEZLNDCSA-N
MW628.60 g/mol
LogP4.26
Rot. Bonds5

About bis((E)-but-2-enedioic acid);1-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine

bis((E)-but-2-enedioic acid);1-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine (PubChem CID 6447551) has the molecular formula C28H28F4N2O8S and a molecular weight of 628.60 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);1-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);1-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
PubChem CID6447551
Molecular FormulaC28H28F4N2O8S
Molecular Weight628.60 g/mol
Exact Mass628.15
IUPAC Namebis((E)-but-2-enedioic acid);1-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
SMILESCN1CCN(C2Cc3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C20H20F4N2S.2C4H4O4/c1-25-6-8-26(9-7-25)17-10-13-2-4-15(21)12-19(13)27-18-5-3-14(11-16(17)18)20(22,23)24;2*5-3(6)1-2-4(7)8/h2-5,11-12,17H,6-10H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyKIHWMORIMNJWAP-LVEZLNDCSA-N
XLogP4.26
TPSA155.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.60
LogP ≤ 54.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_676_A(10)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);1-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine?
The IUPAC name of bis((E)-but-2-enedioic acid);1-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine (CID 6447551) is bis((E)-but-2-enedioic acid);1-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine.
What is the SMILES notation for bis((E)-but-2-enedioic acid);1-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine?
The canonical SMILES for bis((E)-but-2-enedioic acid);1-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine is CN1CCN(C2Cc3ccc(F)cc3Sc3ccc(C(F)(F)F)cc32)CC1.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);1-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine?
The InChIKey is KIHWMORIMNJWAP-LVEZLNDCSA-N. The full InChI is InChI=1S/C20H20F4N2S.2C4H4O4/c1-25-6-8-26(9-7-25)17-10-13-2-4-15(21)12-19(13)27-18-5-3-14(11-16(17)18)20(22,23)24;2*5-3(6)1-2-4(7)8/h2-5,11-12,17H,6-10H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);1-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine?
bis((E)-but-2-enedioic acid);1-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine has a molecular weight of 628.60 g/mol, XLogP of 4.26, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);1-[9-fluoro-3-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine is sourced from PubChem (CID 6447551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).