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

C24H20F6N2O4S — CID 87315114

IUPAC5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-methoxyphenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine
SMILESCOc1ccccc1-c1ccnc2c1CN(S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCCO2
InChIInChI=1S/C24H20F6N2O4S/c1-35-21-6-3-2-5-19(21)18-7-8-31-22-20(18)14-32(9-4-10-36-22)37(33,34)17-12-15(23(25,26)27)11-16(13-17)24(28,29)30/h2-3,5-8,11-13H,4,9-10,14H2,1H3
InChIKeyBTUPJXZZIPQOEX-UHFFFAOYSA-N
MW546.49 g/mol
LogP5.77
Rot. Bonds4

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

5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-methoxyphenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine (PubChem CID 87315114) has the molecular formula C24H20F6N2O4S and a molecular weight of 546.49 g/mol. Its IUPAC name is 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-methoxyphenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine.

Molecular Properties

Compound Name5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-methoxyphenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine
PubChem CID87315114
Molecular FormulaC24H20F6N2O4S
Molecular Weight546.49 g/mol
Exact Mass546.10
IUPAC Name5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-methoxyphenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine
SMILESCOc1ccccc1-c1ccnc2c1CN(S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCCO2
InChIInChI=1S/C24H20F6N2O4S/c1-35-21-6-3-2-5-19(21)18-7-8-31-22-20(18)14-32(9-4-10-36-22)37(33,34)17-12-15(23(25,26)27)11-16(13-17)24(28,29)30/h2-3,5-8,11-13H,4,9-10,14H2,1H3
InChIKeyBTUPJXZZIPQOEX-UHFFFAOYSA-N
XLogP5.77
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.49
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-methoxyphenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine?
The IUPAC name of 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-methoxyphenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine (CID 87315114) is 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-methoxyphenyl)-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-methoxyphenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine?
The canonical SMILES for 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-methoxyphenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine is COc1ccccc1-c1ccnc2c1CN(S(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)CCCO2.
What is the InChIKey of 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-methoxyphenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine?
The InChIKey is BTUPJXZZIPQOEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F6N2O4S/c1-35-21-6-3-2-5-19(21)18-7-8-31-22-20(18)14-32(9-4-10-36-22)37(33,34)17-12-15(23(25,26)27)11-16(13-17)24(28,29)30/h2-3,5-8,11-13H,4,9-10,14H2,1H3.
What are the key properties of 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-methoxyphenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine?
5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-methoxyphenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine has a molecular weight of 546.49 g/mol, XLogP of 5.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-7-(2-methoxyphenyl)-2,3,4,6-tetrahydropyrido[2,3-b][1,5]oxazocine is sourced from PubChem (CID 87315114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).