6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one

C17H13ClF5N3O4S — CID 164588991

IUPAC6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
SMILESCCS(=O)(=O)c1ccc(Cl)nc1-c1cc2c(cn1)N(CC(F)(F)C(F)(F)F)C(=O)OC2
InChIInChI=1S/C17H13ClF5N3O4S/c1-2-31(28,29)12-3-4-13(18)25-14(12)10-5-9-7-30-15(27)26(11(9)6-24-10)8-16(19,20)17(21,22)23/h3-6H,2,7-8H2,1H3
InChIKeyVMLWOPTXOHFGBK-UHFFFAOYSA-N
MW485.82 g/mol
LogP4.24
Rot. Bonds5

About 6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one

6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one (PubChem CID 164588991) has the molecular formula C17H13ClF5N3O4S and a molecular weight of 485.82 g/mol. Its IUPAC name is 6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one.

Molecular Properties

Compound Name6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
PubChem CID164588991
Molecular FormulaC17H13ClF5N3O4S
Molecular Weight485.82 g/mol
Exact Mass485.02
IUPAC Name6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one
SMILESCCS(=O)(=O)c1ccc(Cl)nc1-c1cc2c(cn1)N(CC(F)(F)C(F)(F)F)C(=O)OC2
InChIInChI=1S/C17H13ClF5N3O4S/c1-2-31(28,29)12-3-4-13(18)25-14(12)10-5-9-7-30-15(27)26(11(9)6-24-10)8-16(19,20)17(21,22)23/h3-6H,2,7-8H2,1H3
InChIKeyVMLWOPTXOHFGBK-UHFFFAOYSA-N
XLogP4.24
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.82
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The IUPAC name of 6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one (CID 164588991) is 6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one.
What is the SMILES notation for 6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The canonical SMILES for 6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one is CCS(=O)(=O)c1ccc(Cl)nc1-c1cc2c(cn1)N(CC(F)(F)C(F)(F)F)C(=O)OC2.
What is the InChIKey of 6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
The InChIKey is VMLWOPTXOHFGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClF5N3O4S/c1-2-31(28,29)12-3-4-13(18)25-14(12)10-5-9-7-30-15(27)26(11(9)6-24-10)8-16(19,20)17(21,22)23/h3-6H,2,7-8H2,1H3.
What are the key properties of 6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one?
6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one has a molecular weight of 485.82 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloro-3-ethylsulfonyl-2-pyridinyl)-1-(2,2,3,3,3-pentafluoropropyl)-4H-pyrido[3,4-d][1,3]oxazin-2-one is sourced from PubChem (CID 164588991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).