ethyl (1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3,9-trioxo-3λ6,9λ4-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate

C21H25FN4O6S2 — CID 146363273

About ethyl (1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3,9-trioxo-3λ6,9λ4-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate

ethyl (1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3,9-trioxo-3λ6,9λ4-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate (PubChem CID 146363273) has the molecular formula C21H25FN4O6S2 and a molecular weight of 512.59 g/mol. Its IUPAC name is ethyl (1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3,9-trioxo-3λ6,9λ4-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3,9-trioxo-3λ6,9λ4-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate
• PubChem CID: 146363273
• Molecular Formula: C21H25FN4O6S2
• Molecular Weight: 512.59 g/mol
• Exact Mass: 512.12
• IUPAC Name: ethyl (1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3,9-trioxo-3λ6,9λ4-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate
• SMILES: CCOC(=O)N1C[C@H]2CS(=O)c3c(cn(C)c3C(=O)Nc3ccc(F)c(C)c3)S(=O)(=O)N[C@H]2C1
• InChI: InChI=1S/C21H25FN4O6S2/c1-4-32-21(28)26-8-13-11-33(29)19-17(34(30,31)24-16(13)9-26)10-25(3)18(19)20(27)23-14-5-6-15(22)12(2)7-14/h5-7,10,13,16,24H,4,8-9,11H2,1-3H3,(H,23,27)/t13-,16-,33?/m0/s1
• InChIKey: JANQHXQXFCSWCR-RSQBVVJPSA-N
• XLogP: 1.58
• TPSA: 126.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.59
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3,9-trioxo-3λ6,9λ4-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate?

The IUPAC name of ethyl (1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3,9-trioxo-3λ6,9λ4-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate (CID 146363273) is ethyl (1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3,9-trioxo-3λ6,9λ4-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate.

What is the SMILES notation for ethyl (1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3,9-trioxo-3λ6,9λ4-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate?

The canonical SMILES for ethyl (1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3,9-trioxo-3λ6,9λ4-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate is CCOC(=O)N1C[C@H]2CS(=O)c3c(cn(C)c3C(=O)Nc3ccc(F)c(C)c3)S(=O)(=O)N[C@H]2C1.

What is the InChIKey of ethyl (1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3,9-trioxo-3λ6,9λ4-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate?

The InChIKey is JANQHXQXFCSWCR-RSQBVVJPSA-N. The full InChI is InChI=1S/C21H25FN4O6S2/c1-4-32-21(28)26-8-13-11-33(29)19-17(34(30,31)24-16(13)9-26)10-25(3)18(19)20(27)23-14-5-6-15(22)12(2)7-14/h5-7,10,13,16,24H,4,8-9,11H2,1-3H3,(H,23,27)/t13-,16-,33?/m0/s1.

What are the key properties of ethyl (1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3,9-trioxo-3λ6,9λ4-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate?

ethyl (1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3,9-trioxo-3λ6,9λ4-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate has a molecular weight of 512.59 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,11R)-7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3,9-trioxo-3λ6,9λ4-dithia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylate is sourced from PubChem (CID 146363273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).