ethyl (2S)-2-[[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate

C29H31F4N4O7P — CID 59688038

About ethyl (2S)-2-[[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate

ethyl (2S)-2-[[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate (PubChem CID 59688038) has the molecular formula C29H31F4N4O7P and a molecular weight of 654.55 g/mol. Its IUPAC name is ethyl (2S)-2-[[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
• PubChem CID: 59688038
• Molecular Formula: C29H31F4N4O7P
• Molecular Weight: 654.55 g/mol
• Exact Mass: 654.19
• IUPAC Name: ethyl (2S)-2-[[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)N[P@](=O)(CCN(C)C(=O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)OCC(F)(F)F
• InChI: InChI=1S/C29H31F4N4O7P/c1-4-43-28(41)17(2)35-45(42,44-16-29(31,32)33)13-12-36(3)26(39)22-20-6-5-11-34-24(20)25(38)23-21(22)15-37(27(23)40)14-18-7-9-19(30)10-8-18/h5-11,17,38H,4,12-16H2,1-3H3,(H,35,42)/t17-,45-/m0/s1
• InChIKey: JAUSXHMCGTYHNZ-PCWDKRLDSA-N
• XLogP: 4.62
• TPSA: 138.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.55
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate (CID 59688038) is ethyl (2S)-2-[[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)N[P@](=O)(CCN(C)C(=O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)OCC(F)(F)F.

What is the InChIKey of ethyl (2S)-2-[[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate?

The InChIKey is JAUSXHMCGTYHNZ-PCWDKRLDSA-N. The full InChI is InChI=1S/C29H31F4N4O7P/c1-4-43-28(41)17(2)35-45(42,44-16-29(31,32)33)13-12-36(3)26(39)22-20-6-5-11-34-24(20)25(38)23-21(22)15-37(27(23)40)14-18-7-9-19(30)10-8-18/h5-11,17,38H,4,12-16H2,1-3H3,(H,35,42)/t17-,45-/m0/s1.

What are the key properties of ethyl (2S)-2-[[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate?

ethyl (2S)-2-[[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate has a molecular weight of 654.55 g/mol, XLogP of 4.62, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[2-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]ethyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate is sourced from PubChem (CID 59688038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).