ethyl 15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate;ethyl 18-oxo-15-sulfanyl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate

C44H29FN2O8S — CID 157495067

About ethyl 15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate;ethyl 18-oxo-15-sulfanyl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate

ethyl 15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate;ethyl 18-oxo-15-sulfanyl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate (PubChem CID 157495067) has the molecular formula C44H29FN2O8S and a molecular weight of 764.79 g/mol. Its IUPAC name is ethyl 15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate;ethyl 18-oxo-15-sulfanyl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate.

Molecular Properties

• Compound Name: ethyl 15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate;ethyl 18-oxo-15-sulfanyl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate
• PubChem CID: 157495067
• Molecular Formula: C44H29FN2O8S
• Molecular Weight: 764.79 g/mol
• Exact Mass: 764.16
• IUPAC Name: ethyl 15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate;ethyl 18-oxo-15-sulfanyl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate
• SMILES: CCOC(=O)c1cn2c3c(cc(F)cc3c1=O)Oc1cc3ccccc3cc1-2.CCOC(=O)c1cn2c3c(cc(S)cc3c1=O)Oc1cc3ccccc3cc1-2
• InChI: InChI=1S/C22H14FNO4.C22H15NO4S/c1-2-27-22(26)16-11-24-17-7-12-5-3-4-6-13(12)8-18(17)28-19-10-14(23)9-15(20(19)24)21(16)25;1-2-26-22(25)16-11-23-17-7-12-5-3-4-6-13(12)8-18(17)27-19-10-14(28)9-15(20(19)23)21(16)24/h3-11H,2H2,1H3;3-11,28H,2H2,1H3
• InChIKey: BXSQPUDLKBNLQQ-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 115.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.79
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate;ethyl 18-oxo-15-sulfanyl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate?

The IUPAC name of ethyl 15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate;ethyl 18-oxo-15-sulfanyl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate (CID 157495067) is ethyl 15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate;ethyl 18-oxo-15-sulfanyl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate.

What is the SMILES notation for ethyl 15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate;ethyl 18-oxo-15-sulfanyl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate?

The canonical SMILES for ethyl 15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate;ethyl 18-oxo-15-sulfanyl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate is CCOC(=O)c1cn2c3c(cc(F)cc3c1=O)Oc1cc3ccccc3cc1-2.CCOC(=O)c1cn2c3c(cc(S)cc3c1=O)Oc1cc3ccccc3cc1-2.

What is the InChIKey of ethyl 15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate;ethyl 18-oxo-15-sulfanyl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate?

The InChIKey is BXSQPUDLKBNLQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FNO4.C22H15NO4S/c1-2-27-22(26)16-11-24-17-7-12-5-3-4-6-13(12)8-18(17)28-19-10-14(23)9-15(20(19)24)21(16)25;1-2-26-22(25)16-11-23-17-7-12-5-3-4-6-13(12)8-18(17)27-19-10-14(28)9-15(20(19)23)21(16)24/h3-11H,2H2,1H3;3-11,28H,2H2,1H3.

What are the key properties of ethyl 15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate;ethyl 18-oxo-15-sulfanyl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate?

ethyl 15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate;ethyl 18-oxo-15-sulfanyl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate has a molecular weight of 764.79 g/mol, XLogP of 9.28, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 15-fluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate;ethyl 18-oxo-15-sulfanyl-12-oxa-1-azapentacyclo[11.7.1.02,11.04,9.017,21]henicosa-2,4,6,8,10,13,15,17(21),19-nonaene-19-carboxylate is sourced from PubChem (CID 157495067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).