2-(cyclohexanecarbonyloxy)ethyl 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

C25H29ClFNO7S — CID 90998424

IUPAC2-(cyclohexanecarbonyloxy)ethyl 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
SMILESCC1=C(C(=O)OCCOC(=O)C2CCCCC2)C(c2c(F)cccc2Cl)C2C(=N1)COCCS2(=O)=O
InChIInChI=1S/C25H29ClFNO7S/c1-15-20(25(30)35-11-10-34-24(29)16-6-3-2-4-7-16)22(21-17(26)8-5-9-18(21)27)23-19(28-15)14-33-12-13-36(23,31)32/h5,8-9,16,22-23H,2-4,6-7,10-14H2,1H3
InChIKeyGQSLYACXYUHVIF-UHFFFAOYSA-N
MW542.03 g/mol
LogP3.77
Rot. Bonds6

About 2-(cyclohexanecarbonyloxy)ethyl 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-(cyclohexanecarbonyloxy)ethyl 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 90998424) has the molecular formula C25H29ClFNO7S and a molecular weight of 542.03 g/mol. Its IUPAC name is 2-(cyclohexanecarbonyloxy)ethyl 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-(cyclohexanecarbonyloxy)ethyl 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 CID90998424
Molecular FormulaC25H29ClFNO7S
Molecular Weight542.03 g/mol
Exact Mass541.13
IUPAC Name2-(cyclohexanecarbonyloxy)ethyl 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
SMILESCC1=C(C(=O)OCCOC(=O)C2CCCCC2)C(c2c(F)cccc2Cl)C2C(=N1)COCCS2(=O)=O
InChIInChI=1S/C25H29ClFNO7S/c1-15-20(25(30)35-11-10-34-24(29)16-6-3-2-4-7-16)22(21-17(26)8-5-9-18(21)27)23-19(28-15)14-33-12-13-36(23,31)32/h5,8-9,16,22-23H,2-4,6-7,10-14H2,1H3
InChIKeyGQSLYACXYUHVIF-UHFFFAOYSA-N
XLogP3.77
TPSA108.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.03
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-(cyclohexanecarbonyloxy)ethyl 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-(cyclohexanecarbonyloxy)ethyl 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-(cyclohexanecarbonyloxy)ethyl 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 90998424) is 2-(cyclohexanecarbonyloxy)ethyl 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-(cyclohexanecarbonyloxy)ethyl 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-(cyclohexanecarbonyloxy)ethyl 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 CC1=C(C(=O)OCCOC(=O)C2CCCCC2)C(c2c(F)cccc2Cl)C2C(=N1)COCCS2(=O)=O.
What is the InChIKey of 2-(cyclohexanecarbonyloxy)ethyl 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 GQSLYACXYUHVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClFNO7S/c1-15-20(25(30)35-11-10-34-24(29)16-6-3-2-4-7-16)22(21-17(26)8-5-9-18(21)27)23-19(28-15)14-33-12-13-36(23,31)32/h5,8-9,16,22-23H,2-4,6-7,10-14H2,1H3.
What are the key properties of 2-(cyclohexanecarbonyloxy)ethyl 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-(cyclohexanecarbonyloxy)ethyl 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 542.03 g/mol, XLogP of 3.77, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexanecarbonyloxy)ethyl 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 90998424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).