bis((Z)-but-2-enedioic acid);2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol

C31H37FN2O9S — CID 6444380

IUPACbis((Z)-but-2-enedioic acid);2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
SMILESCC(C)c1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1ccc(F)cc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H29FN2OS.2C4H4O4/c1-16(2)17-4-6-22-20(13-17)21(26-9-7-25(8-10-26)11-12-27)14-18-3-5-19(24)15-23(18)28-22;2*5-3(6)1-2-4(7)8/h3-6,13,15-16,21,27H,7-12,14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyQOCLFWVBYMIZCS-SPIKMXEPSA-N
MW632.71 g/mol
LogP3.73
Rot. Bonds8

About bis((Z)-but-2-enedioic acid);2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol

bis((Z)-but-2-enedioic acid);2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol (PubChem CID 6444380) has the molecular formula C31H37FN2O9S and a molecular weight of 632.71 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
PubChem CID6444380
Molecular FormulaC31H37FN2O9S
Molecular Weight632.71 g/mol
Exact Mass632.22
IUPAC Namebis((Z)-but-2-enedioic acid);2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
SMILESCC(C)c1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1ccc(F)cc1S2.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C23H29FN2OS.2C4H4O4/c1-16(2)17-4-6-22-20(13-17)21(26-9-7-25(8-10-26)11-12-27)14-18-3-5-19(24)15-23(18)28-22;2*5-3(6)1-2-4(7)8/h3-6,13,15-16,21,27H,7-12,14H2,1-2H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyQOCLFWVBYMIZCS-SPIKMXEPSA-N
XLogP3.73
TPSA175.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500632.71
LogP ≤ 53.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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((Z)-but-2-enedioic acid);2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The IUPAC name of bis((Z)-but-2-enedioic acid);2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol (CID 6444380) is bis((Z)-but-2-enedioic acid);2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The canonical SMILES for bis((Z)-but-2-enedioic acid);2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol is CC(C)c1ccc2c(c1)C(N1CCN(CCO)CC1)Cc1ccc(F)cc1S2.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);2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The InChIKey is QOCLFWVBYMIZCS-SPIKMXEPSA-N. The full InChI is InChI=1S/C23H29FN2OS.2C4H4O4/c1-16(2)17-4-6-22-20(13-17)21(26-9-7-25(8-10-26)11-12-27)14-18-3-5-19(24)15-23(18)28-22;2*5-3(6)1-2-4(7)8/h3-6,13,15-16,21,27H,7-12,14H2,1-2H3;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);2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
bis((Z)-but-2-enedioic acid);2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol has a molecular weight of 632.71 g/mol, XLogP of 3.73, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);2-[4-(9-fluoro-3-propan-2-yl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 6444380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).