but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine

C24H23F4NO5S2 — CID 3068908

IUPACbut-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine
SMILESCN1CCC(C2Oc3ccc(F)cc3Sc3ccc(SC(F)(F)F)cc32)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H19F4NOS2.C4H4O4/c1-25-8-6-12(7-9-25)19-15-11-14(28-20(22,23)24)3-5-17(15)27-18-10-13(21)2-4-16(18)26-19;5-3(6)1-2-4(7)8/h2-5,10-12,19H,6-9H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyFKQCRRQRXMQQFY-UHFFFAOYSA-N
MW545.58 g/mol
LogP6.08
Rot. Bonds4

About but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine

but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine (PubChem CID 3068908) has the molecular formula C24H23F4NO5S2 and a molecular weight of 545.58 g/mol. Its IUPAC name is but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine.

Molecular Properties

Compound Namebut-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine
PubChem CID3068908
Molecular FormulaC24H23F4NO5S2
Molecular Weight545.58 g/mol
Exact Mass545.10
IUPAC Namebut-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine
SMILESCN1CCC(C2Oc3ccc(F)cc3Sc3ccc(SC(F)(F)F)cc32)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H19F4NOS2.C4H4O4/c1-25-8-6-12(7-9-25)19-15-11-14(28-20(22,23)24)3-5-17(15)27-18-10-13(21)2-4-16(18)26-19;5-3(6)1-2-4(7)8/h2-5,10-12,19H,6-9H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyFKQCRRQRXMQQFY-UHFFFAOYSA-N
XLogP6.08
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 56.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine?
The IUPAC name of but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine (CID 3068908) is but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine.
What is the SMILES notation for but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine?
The canonical SMILES for but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine is CN1CCC(C2Oc3ccc(F)cc3Sc3ccc(SC(F)(F)F)cc32)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine?
The InChIKey is FKQCRRQRXMQQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F4NOS2.C4H4O4/c1-25-8-6-12(7-9-25)19-15-11-14(28-20(22,23)24)3-5-17(15)27-18-10-13(21)2-4-16(18)26-19;5-3(6)1-2-4(7)8/h2-5,10-12,19H,6-9H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine?
but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine has a molecular weight of 545.58 g/mol, XLogP of 6.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;4-[2-fluoro-8-(trifluoromethylsulfanyl)-6H-benzo[b][4,1]benzoxathiepin-6-yl]-1-methylpiperidine is sourced from PubChem (CID 3068908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).