ethyl 7-[(3-cyano-4-fluorophenyl)carbamoyl]-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate

C21H22FN5O5S — CID 146363332

About ethyl 7-[(3-cyano-4-fluorophenyl)carbamoyl]-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate

ethyl 7-[(3-cyano-4-fluorophenyl)carbamoyl]-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate (PubChem CID 146363332) has the molecular formula C21H22FN5O5S and a molecular weight of 475.50 g/mol. Its IUPAC name is ethyl 7-[(3-cyano-4-fluorophenyl)carbamoyl]-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate.

Molecular Properties

• Compound Name: ethyl 7-[(3-cyano-4-fluorophenyl)carbamoyl]-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate
• PubChem CID: 146363332
• Molecular Formula: C21H22FN5O5S
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.13
• IUPAC Name: ethyl 7-[(3-cyano-4-fluorophenyl)carbamoyl]-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate
• SMILES: CCOC(=O)N1CC2COc3c(cn(C)c3C(=O)Nc3ccc(F)c(C#N)c3)S(=O)NC2C1
• InChI: InChI=1S/C21H22FN5O5S/c1-3-31-21(29)27-8-13-11-32-19-17(33(30)25-16(13)9-27)10-26(2)18(19)20(28)24-14-4-5-15(22)12(6-14)7-23/h4-6,10,13,16,25H,3,8-9,11H2,1-2H3,(H,24,28)
• InChIKey: BPNKIKNHXZQRPP-UHFFFAOYSA-N
• XLogP: 1.75
• TPSA: 125.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	1.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(3-cyano-4-fluorophenyl)carbamoyl]-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate?

The IUPAC name of ethyl 7-[(3-cyano-4-fluorophenyl)carbamoyl]-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate (CID 146363332) is ethyl 7-[(3-cyano-4-fluorophenyl)carbamoyl]-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate.

What is the SMILES notation for ethyl 7-[(3-cyano-4-fluorophenyl)carbamoyl]-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate?

The canonical SMILES for ethyl 7-[(3-cyano-4-fluorophenyl)carbamoyl]-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate is CCOC(=O)N1CC2COc3c(cn(C)c3C(=O)Nc3ccc(F)c(C#N)c3)S(=O)NC2C1.

What is the InChIKey of ethyl 7-[(3-cyano-4-fluorophenyl)carbamoyl]-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate?

The InChIKey is BPNKIKNHXZQRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O5S/c1-3-31-21(29)27-8-13-11-32-19-17(33(30)25-16(13)9-27)10-26(2)18(19)20(28)24-14-4-5-15(22)12(6-14)7-23/h4-6,10,13,16,25H,3,8-9,11H2,1-2H3,(H,24,28).

What are the key properties of ethyl 7-[(3-cyano-4-fluorophenyl)carbamoyl]-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate?

ethyl 7-[(3-cyano-4-fluorophenyl)carbamoyl]-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate has a molecular weight of 475.50 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 7-[(3-cyano-4-fluorophenyl)carbamoyl]-6-methyl-3-oxo-9-oxa-3λ4-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate is sourced from PubChem (CID 146363332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).