(E)-but-2-enedioic acid;2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol

C25H29FN2O6S — CID 6446342

IUPAC(E)-but-2-enedioic acid;2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
SMILESCOc1ccc2c(c1)CC(N1CCN(CCO)CC1)c1cc(F)ccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H25FN2O2S.C4H4O4/c1-26-17-3-5-20-15(12-17)13-19(18-14-16(22)2-4-21(18)27-20)24-8-6-23(7-9-24)10-11-25;5-3(6)1-2-4(7)8/h2-5,12,14,19,25H,6-11,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMMQGKEQQCKTIIE-WLHGVMLRSA-N
MW504.58 g/mol
LogP2.90
Rot. Bonds6

About (E)-but-2-enedioic acid;2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol

(E)-but-2-enedioic acid;2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol (PubChem CID 6446342) has the molecular formula C25H29FN2O6S and a molecular weight of 504.58 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
PubChem CID6446342
Molecular FormulaC25H29FN2O6S
Molecular Weight504.58 g/mol
Exact Mass504.17
IUPAC Name(E)-but-2-enedioic acid;2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol
SMILESCOc1ccc2c(c1)CC(N1CCN(CCO)CC1)c1cc(F)ccc1S2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C21H25FN2O2S.C4H4O4/c1-26-17-3-5-20-15(12-17)13-19(18-14-16(22)2-4-21(18)27-20)24-8-6-23(7-9-24)10-11-25;5-3(6)1-2-4(7)8/h2-5,12,14,19,25H,6-11,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyMMQGKEQQCKTIIE-WLHGVMLRSA-N
XLogP2.90
TPSA110.54 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 52.90
H-Bond Donors ≤ 53
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 (E)-but-2-enedioic acid;2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The IUPAC name of (E)-but-2-enedioic acid;2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol (CID 6446342) is (E)-but-2-enedioic acid;2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol.
What is the SMILES notation for (E)-but-2-enedioic acid;2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The canonical SMILES for (E)-but-2-enedioic acid;2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol is COc1ccc2c(c1)CC(N1CCN(CCO)CC1)c1cc(F)ccc1S2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
The InChIKey is MMQGKEQQCKTIIE-WLHGVMLRSA-N. The full InChI is InChI=1S/C21H25FN2O2S.C4H4O4/c1-26-17-3-5-20-15(12-17)13-19(18-14-16(22)2-4-21(18)27-20)24-8-6-23(7-9-24)10-11-25;5-3(6)1-2-4(7)8/h2-5,12,14,19,25H,6-11,13H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol?
(E)-but-2-enedioic acid;2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol has a molecular weight of 504.58 g/mol, XLogP of 2.90, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;2-[4-(3-fluoro-8-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol is sourced from PubChem (CID 6446342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).