5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-chlorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine

C23H17ClF6N2O3S — CID 11613690

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-chlorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine
SMILESO=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCOc2nccc(-c3ccccc3Cl)c2C1
InChIInChI=1S/C23H17ClF6N2O3S/c24-20-5-2-1-4-18(20)17-6-7-31-21-19(17)13-32(8-3-9-35-21)36(33,34)16-11-14(22(25,26)27)10-15(12-16)23(28,29)30/h1-2,4-7,10-12H,3,8-9,13H2
InChIKeyJQVFILVDQSEKSB-UHFFFAOYSA-N
MW550.91 g/mol
LogP6.41
Rot. Bonds3

About 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-chlorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine

5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-chlorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine (PubChem CID 11613690) has the molecular formula C23H17ClF6N2O3S and a molecular weight of 550.91 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-chlorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-chlorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine
PubChem CID11613690
Molecular FormulaC23H17ClF6N2O3S
Molecular Weight550.91 g/mol
Exact Mass550.06
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-chlorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine
SMILESO=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCOc2nccc(-c3ccccc3Cl)c2C1
InChIInChI=1S/C23H17ClF6N2O3S/c24-20-5-2-1-4-18(20)17-6-7-31-21-19(17)13-32(8-3-9-35-21)36(33,34)16-11-14(22(25,26)27)10-15(12-16)23(28,29)30/h1-2,4-7,10-12H,3,8-9,13H2
InChIKeyJQVFILVDQSEKSB-UHFFFAOYSA-N
XLogP6.41
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.91
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-chlorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-chlorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine (CID 11613690) is 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-chlorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine.
What is the SMILES notation for 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-chlorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-chlorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine is O=S(=O)(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCCOc2nccc(-c3ccccc3Cl)c2C1.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-chlorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine?
The InChIKey is JQVFILVDQSEKSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF6N2O3S/c24-20-5-2-1-4-18(20)17-6-7-31-21-19(17)13-32(8-3-9-35-21)36(33,34)16-11-14(22(25,26)27)10-15(12-16)23(28,29)30/h1-2,4-7,10-12H,3,8-9,13H2.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-chlorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine?
5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-chlorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine has a molecular weight of 550.91 g/mol, XLogP of 6.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-chlorophenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine is sourced from PubChem (CID 11613690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).