2-acetyloxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,9,9a-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate

C20H21ClFNO7S — CID 90992647

IUPAC2-acetyloxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,9,9a-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate
SMILESCC(=O)OCCOC(=O)C1=C(C)N=C2COCCS(=O)(=O)C2C1c1c(F)cccc1Cl
InChIInChI=1S/C20H21ClFNO7S/c1-11-16(20(25)30-7-6-29-12(2)24)18(17-13(21)4-3-5-14(17)22)19-15(23-11)10-28-8-9-31(19,26)27/h3-5,18-19H,6-10H2,1-2H3
InChIKeyKCDXXJNQHOOGEK-UHFFFAOYSA-N
MW473.91 g/mol
LogP2.21
Rot. Bonds5

About 2-acetyloxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,9,9a-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate

2-acetyloxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,9,9a-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate (PubChem CID 90992647) has the molecular formula C20H21ClFNO7S and a molecular weight of 473.91 g/mol. Its IUPAC name is 2-acetyloxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,9,9a-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate.

Molecular Properties

Compound Name2-acetyloxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,9,9a-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate
PubChem CID90992647
Molecular FormulaC20H21ClFNO7S
Molecular Weight473.91 g/mol
Exact Mass473.07
IUPAC Name2-acetyloxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,9,9a-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate
SMILESCC(=O)OCCOC(=O)C1=C(C)N=C2COCCS(=O)(=O)C2C1c1c(F)cccc1Cl
InChIInChI=1S/C20H21ClFNO7S/c1-11-16(20(25)30-7-6-29-12(2)24)18(17-13(21)4-3-5-14(17)22)19-15(23-11)10-28-8-9-31(19,26)27/h3-5,18-19H,6-10H2,1-2H3
InChIKeyKCDXXJNQHOOGEK-UHFFFAOYSA-N
XLogP2.21
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.91
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-acetyloxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,9,9a-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-acetyloxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,9,9a-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate?
The IUPAC name of 2-acetyloxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,9,9a-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate (CID 90992647) is 2-acetyloxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,9,9a-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate.
What is the SMILES notation for 2-acetyloxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,9,9a-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate?
The canonical SMILES for 2-acetyloxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,9,9a-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate is CC(=O)OCCOC(=O)C1=C(C)N=C2COCCS(=O)(=O)C2C1c1c(F)cccc1Cl.
What is the InChIKey of 2-acetyloxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,9,9a-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate?
The InChIKey is KCDXXJNQHOOGEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO7S/c1-11-16(20(25)30-7-6-29-12(2)24)18(17-13(21)4-3-5-14(17)22)19-15(23-11)10-28-8-9-31(19,26)27/h3-5,18-19H,6-10H2,1-2H3.
What are the key properties of 2-acetyloxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,9,9a-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate?
2-acetyloxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,9,9a-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate has a molecular weight of 473.91 g/mol, XLogP of 2.21, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyloxyethyl 9-(2-chloro-6-fluorophenyl)-7-methyl-1,1-dioxo-3,5,9,9a-tetrahydro-2H-[1,4]oxathiepino[6,5-b]pyridine-8-carboxylate is sourced from PubChem (CID 90992647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).