8-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

C19H18F6N2O5S — CID 87336615

IUPAC8-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCSc1ccc(-c2ccc3c(n2)OCCNC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N2OS.2C2HF3O2/c1-19-13-5-2-11(3-6-13)14-7-4-12-10-16-8-9-18-15(12)17-14;2*3-2(4,5)1(6)7/h2-7,16H,8-10H2,1H3;2*(H,6,7)
InChIKeyJGKCVBUIILNLOZ-UHFFFAOYSA-N
MW500.42 g/mol
LogP4.22
Rot. Bonds2

About 8-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)

8-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87336615) has the molecular formula C19H18F6N2O5S and a molecular weight of 500.42 g/mol. Its IUPAC name is 8-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name8-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID87336615
Molecular FormulaC19H18F6N2O5S
Molecular Weight500.42 g/mol
Exact Mass500.08
IUPAC Name8-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
SMILESCSc1ccc(-c2ccc3c(n2)OCCNC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C15H16N2OS.2C2HF3O2/c1-19-13-5-2-11(3-6-13)14-7-4-12-10-16-8-9-18-15(12)17-14;2*3-2(4,5)1(6)7/h2-7,16H,8-10H2,1H3;2*(H,6,7)
InChIKeyJGKCVBUIILNLOZ-UHFFFAOYSA-N
XLogP4.22
TPSA108.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.42
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 8-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) (CID 87336615) is 8-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 8-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 8-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is CSc1ccc(-c2ccc3c(n2)OCCNC3)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 8-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JGKCVBUIILNLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS.2C2HF3O2/c1-19-13-5-2-11(3-6-13)14-7-4-12-10-16-8-9-18-15(12)17-14;2*3-2(4,5)1(6)7/h2-7,16H,8-10H2,1H3;2*(H,6,7).
What are the key properties of 8-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)?
8-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 500.42 g/mol, XLogP of 4.22, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylsulfanylphenyl)-2,3,4,5-tetrahydropyrido[3,2-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87336615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).