1-methyl-4-[8-(trifluoromethyl)-6H-benzo[b][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid

C22H22F3NO5S — CID 3067912

IUPAC1-methyl-4-[8-(trifluoromethyl)-6H-benzo[b][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid
SMILESCN1CCC(C2Sc3ccccc3Oc3ccc(C(F)(F)F)cc32)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H20F3NOS.C2H2O4/c1-24-10-8-13(9-11-24)19-15-12-14(20(21,22)23)6-7-16(15)25-17-4-2-3-5-18(17)26-19;3-1(4)2(5)6/h2-7,12-13,19H,8-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyZQVTZNBJNTZKMV-UHFFFAOYSA-N
MW469.48 g/mol
LogP5.14
Rot. Bonds1

About 1-methyl-4-[8-(trifluoromethyl)-6H-benzo[b][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid

1-methyl-4-[8-(trifluoromethyl)-6H-benzo[b][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid (PubChem CID 3067912) has the molecular formula C22H22F3NO5S and a molecular weight of 469.48 g/mol. Its IUPAC name is 1-methyl-4-[8-(trifluoromethyl)-6H-benzo[b][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid.

Molecular Properties

Compound Name1-methyl-4-[8-(trifluoromethyl)-6H-benzo[b][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid
PubChem CID3067912
Molecular FormulaC22H22F3NO5S
Molecular Weight469.48 g/mol
Exact Mass469.12
IUPAC Name1-methyl-4-[8-(trifluoromethyl)-6H-benzo[b][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid
SMILESCN1CCC(C2Sc3ccccc3Oc3ccc(C(F)(F)F)cc32)CC1.O=C(O)C(=O)O
InChIInChI=1S/C20H20F3NOS.C2H2O4/c1-24-10-8-13(9-11-24)19-15-12-14(20(21,22)23)6-7-16(15)25-17-4-2-3-5-18(17)26-19;3-1(4)2(5)6/h2-7,12-13,19H,8-11H2,1H3;(H,3,4)(H,5,6)
InChIKeyZQVTZNBJNTZKMV-UHFFFAOYSA-N
XLogP5.14
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.48
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[8-(trifluoromethyl)-6H-benzo[b][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid?
The IUPAC name of 1-methyl-4-[8-(trifluoromethyl)-6H-benzo[b][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid (CID 3067912) is 1-methyl-4-[8-(trifluoromethyl)-6H-benzo[b][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid.
What is the SMILES notation for 1-methyl-4-[8-(trifluoromethyl)-6H-benzo[b][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid?
The canonical SMILES for 1-methyl-4-[8-(trifluoromethyl)-6H-benzo[b][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid is CN1CCC(C2Sc3ccccc3Oc3ccc(C(F)(F)F)cc32)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-methyl-4-[8-(trifluoromethyl)-6H-benzo[b][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid?
The InChIKey is ZQVTZNBJNTZKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NOS.C2H2O4/c1-24-10-8-13(9-11-24)19-15-12-14(20(21,22)23)6-7-16(15)25-17-4-2-3-5-18(17)26-19;3-1(4)2(5)6/h2-7,12-13,19H,8-11H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-methyl-4-[8-(trifluoromethyl)-6H-benzo[b][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid?
1-methyl-4-[8-(trifluoromethyl)-6H-benzo[b][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid has a molecular weight of 469.48 g/mol, XLogP of 5.14, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[8-(trifluoromethyl)-6H-benzo[b][1,5]benzoxathiepin-6-yl]piperidine;oxalic acid is sourced from PubChem (CID 3067912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).