[4-[2-(5-chloro-2-pyridinyl)acetyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-yl] trifluoromethanesulfonate

C17H14ClF3N2O5S — CID 148558205

IUPAC[4-[2-(5-chloro-2-pyridinyl)acetyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-yl] trifluoromethanesulfonate
SMILESO=C(Cc1ccc(Cl)cn1)c1cc(OS(=O)(=O)C(F)(F)F)nc2c1CCOCC2
InChIInChI=1S/C17H14ClF3N2O5S/c18-10-1-2-11(22-9-10)7-15(24)13-8-16(28-29(25,26)17(19,20)21)23-14-4-6-27-5-3-12(13)14/h1-2,8-9H,3-7H2
InChIKeyMUMDPGBAUUVYEK-UHFFFAOYSA-N
MW450.82 g/mol
LogP2.90
Rot. Bonds5

About [4-[2-(5-chloro-2-pyridinyl)acetyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-yl] trifluoromethanesulfonate

[4-[2-(5-chloro-2-pyridinyl)acetyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-yl] trifluoromethanesulfonate (PubChem CID 148558205) has the molecular formula C17H14ClF3N2O5S and a molecular weight of 450.82 g/mol. Its IUPAC name is [4-[2-(5-chloro-2-pyridinyl)acetyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[2-(5-chloro-2-pyridinyl)acetyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-yl] trifluoromethanesulfonate
PubChem CID148558205
Molecular FormulaC17H14ClF3N2O5S
Molecular Weight450.82 g/mol
Exact Mass450.03
IUPAC Name[4-[2-(5-chloro-2-pyridinyl)acetyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-yl] trifluoromethanesulfonate
SMILESO=C(Cc1ccc(Cl)cn1)c1cc(OS(=O)(=O)C(F)(F)F)nc2c1CCOCC2
InChIInChI=1S/C17H14ClF3N2O5S/c18-10-1-2-11(22-9-10)7-15(24)13-8-16(28-29(25,26)17(19,20)21)23-14-4-6-27-5-3-12(13)14/h1-2,8-9H,3-7H2
InChIKeyMUMDPGBAUUVYEK-UHFFFAOYSA-N
XLogP2.90
TPSA95.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.82
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(5-chloro-2-pyridinyl)acetyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [4-[2-(5-chloro-2-pyridinyl)acetyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-yl] trifluoromethanesulfonate (CID 148558205) is [4-[2-(5-chloro-2-pyridinyl)acetyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[2-(5-chloro-2-pyridinyl)acetyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [4-[2-(5-chloro-2-pyridinyl)acetyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-yl] trifluoromethanesulfonate is O=C(Cc1ccc(Cl)cn1)c1cc(OS(=O)(=O)C(F)(F)F)nc2c1CCOCC2.
What is the InChIKey of [4-[2-(5-chloro-2-pyridinyl)acetyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-yl] trifluoromethanesulfonate?
The InChIKey is MUMDPGBAUUVYEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF3N2O5S/c18-10-1-2-11(22-9-10)7-15(24)13-8-16(28-29(25,26)17(19,20)21)23-14-4-6-27-5-3-12(13)14/h1-2,8-9H,3-7H2.
What are the key properties of [4-[2-(5-chloro-2-pyridinyl)acetyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-yl] trifluoromethanesulfonate?
[4-[2-(5-chloro-2-pyridinyl)acetyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-yl] trifluoromethanesulfonate has a molecular weight of 450.82 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-chloro-2-pyridinyl)acetyl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 148558205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).