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

C30H33FN2O10S — CID 6435132

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

bis((Z)-but-2-enedioic acid);1-[9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone (PubChem CID 6435132) has the molecular formula C30H33FN2O10S and a molecular weight of 632.66 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);1-[9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone.

Molecular Properties

• Compound Name: bis((Z)-but-2-enedioic acid);1-[9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone
• PubChem CID: 6435132
• Molecular Formula: C30H33FN2O10S
• Molecular Weight: 632.66 g/mol
• Exact Mass: 632.18
• IUPAC Name: bis((Z)-but-2-enedioic acid);1-[9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone
• SMILES: CC(=O)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
• InChI: InChI=1S/C22H25FN2O2S.2C4H4O4/c1-15(27)16-3-5-21-19(12-16)20(25-8-6-24(7-9-25)10-11-26)13-17-2-4-18(23)14-22(17)28-21;2*5-3(6)1-2-4(7)8/h2-5,12,14,20,26H,6-11,13H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
• InChIKey: QVHJJEJICZKQMC-SPIKMXEPSA-N
• XLogP: 2.81
• TPSA: 192.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.66
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);1-[9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone?

The IUPAC name of bis((Z)-but-2-enedioic acid);1-[9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone (CID 6435132) is bis((Z)-but-2-enedioic acid);1-[9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone.

What is the SMILES notation for bis((Z)-but-2-enedioic acid);1-[9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone?

The canonical SMILES for bis((Z)-but-2-enedioic acid);1-[9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone is CC(=O)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);1-[9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone?

The InChIKey is QVHJJEJICZKQMC-SPIKMXEPSA-N. The full InChI is InChI=1S/C22H25FN2O2S.2C4H4O4/c1-15(27)16-3-5-21-19(12-16)20(25-8-6-24(7-9-25)10-11-26)13-17-2-4-18(23)14-22(17)28-21;2*5-3(6)1-2-4(7)8/h2-5,12,14,20,26H,6-11,13H2,1H3;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-[9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone?

bis((Z)-but-2-enedioic acid);1-[9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone has a molecular weight of 632.66 g/mol, XLogP of 2.81, 8 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis((Z)-but-2-enedioic acid);1-[9-fluoro-5-[4-(2-hydroxyethyl)piperazin-1-yl]-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]ethanone is sourced from PubChem (CID 6435132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).