ethyl (6S)-12-cyclopropyl-18-fluoro-4-hydroxy-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate

C21H23FN2O5 — CID 143890803

About ethyl (6S)-12-cyclopropyl-18-fluoro-4-hydroxy-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate

ethyl (6S)-12-cyclopropyl-18-fluoro-4-hydroxy-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate (PubChem CID 143890803) has the molecular formula C21H23FN2O5 and a molecular weight of 402.42 g/mol. Its IUPAC name is ethyl (6S)-12-cyclopropyl-18-fluoro-4-hydroxy-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-12-cyclopropyl-18-fluoro-4-hydroxy-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate
• PubChem CID: 143890803
• Molecular Formula: C21H23FN2O5
• Molecular Weight: 402.42 g/mol
• Exact Mass: 402.16
• IUPAC Name: ethyl (6S)-12-cyclopropyl-18-fluoro-4-hydroxy-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate
• SMILES: CCOC(=O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CC(O)C[C@@H]1CCO3
• InChI: InChI=1S/C21H23FN2O5/c1-2-28-21(27)15-10-24(11-3-4-11)17-14(19(15)26)8-16(22)18-20(17)29-6-5-12-7-13(25)9-23(12)18/h8,10-13,25H,2-7,9H2,1H3/t12-,13?/m0/s1
• InChIKey: CFACQVINMPHTHB-UEWDXFNNSA-N
• XLogP: 2.37
• TPSA: 81.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.42
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-12-cyclopropyl-18-fluoro-4-hydroxy-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate?

The IUPAC name of ethyl (6S)-12-cyclopropyl-18-fluoro-4-hydroxy-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate (CID 143890803) is ethyl (6S)-12-cyclopropyl-18-fluoro-4-hydroxy-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate.

What is the SMILES notation for ethyl (6S)-12-cyclopropyl-18-fluoro-4-hydroxy-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate?

The canonical SMILES for ethyl (6S)-12-cyclopropyl-18-fluoro-4-hydroxy-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate is CCOC(=O)c1cn(C2CC2)c2c3c(c(F)cc2c1=O)N1CC(O)C[C@@H]1CCO3.

What is the InChIKey of ethyl (6S)-12-cyclopropyl-18-fluoro-4-hydroxy-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate?

The InChIKey is CFACQVINMPHTHB-UEWDXFNNSA-N. The full InChI is InChI=1S/C21H23FN2O5/c1-2-28-21(27)15-10-24(11-3-4-11)17-14(19(15)26)8-16(22)18-20(17)29-6-5-12-7-13(25)9-23(12)18/h8,10-13,25H,2-7,9H2,1H3/t12-,13?/m0/s1.

What are the key properties of ethyl (6S)-12-cyclopropyl-18-fluoro-4-hydroxy-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate?

ethyl (6S)-12-cyclopropyl-18-fluoro-4-hydroxy-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate has a molecular weight of 402.42 g/mol, XLogP of 2.37, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-12-cyclopropyl-18-fluoro-4-hydroxy-15-oxo-9-oxa-2,12-diazatetracyclo[8.8.0.02,6.011,16]octadeca-1(18),10,13,16-tetraene-14-carboxylate is sourced from PubChem (CID 143890803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).