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

C31H37F4N4O7P — CID 143400731

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

ethyl (2S)-2-[[3-[(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl)-methylamino]propyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate;fluoromethane (PubChem CID 143400731) has the molecular formula C31H37F4N4O7P and a molecular weight of 684.62 g/mol. Its IUPAC name is ethyl (2S)-2-[[3-[(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl)-methylamino]propyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate;fluoromethane.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[3-[(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl)-methylamino]propyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate;fluoromethane
• PubChem CID: 143400731
• Molecular Formula: C31H37F4N4O7P
• Molecular Weight: 684.62 g/mol
• Exact Mass: 684.23
• IUPAC Name: ethyl (2S)-2-[[3-[(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl)-methylamino]propyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate;fluoromethane
• SMILES: CCOC(=O)[C@H](C)NP(=O)(CCCN(C)C(=O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccccc1)C2)OCC(F)(F)F.CF
• InChI: InChI=1S/C30H34F3N4O7P.CH3F/c1-4-43-29(41)19(2)35-45(42,44-18-30(31,32)33)15-9-14-36(3)27(39)23-21-12-8-13-34-25(21)26(38)24-22(23)17-37(28(24)40)16-20-10-6-5-7-11-20;1-2/h5-8,10-13,19,38H,4,9,14-18H2,1-3H3,(H,35,42);1H3/t19-,45?;/m0./s1
• InChIKey: XTGXWXVBDJNUQJ-CKNTXMCOSA-N
• XLogP: 5.46
• TPSA: 138.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.62
LogP ≤ 5	5.46
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-[[3-[(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl)-methylamino]propyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate;fluoromethane?

The IUPAC name of ethyl (2S)-2-[[3-[(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl)-methylamino]propyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate;fluoromethane (CID 143400731) is ethyl (2S)-2-[[3-[(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl)-methylamino]propyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate;fluoromethane.

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

The canonical SMILES for ethyl (2S)-2-[[3-[(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl)-methylamino]propyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate;fluoromethane is CCOC(=O)[C@H](C)NP(=O)(CCCN(C)C(=O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccccc1)C2)OCC(F)(F)F.CF.

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

The InChIKey is XTGXWXVBDJNUQJ-CKNTXMCOSA-N. The full InChI is InChI=1S/C30H34F3N4O7P.CH3F/c1-4-43-29(41)19(2)35-45(42,44-18-30(31,32)33)15-9-14-36(3)27(39)23-21-12-8-13-34-25(21)26(38)24-22(23)17-37(28(24)40)16-20-10-6-5-7-11-20;1-2/h5-8,10-13,19,38H,4,9,14-18H2,1-3H3,(H,35,42);1H3/t19-,45?;/m0./s1.

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

ethyl (2S)-2-[[3-[(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl)-methylamino]propyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate;fluoromethane has a molecular weight of 684.62 g/mol, XLogP of 5.46, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[3-[(7-benzyl-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl)-methylamino]propyl-(2,2,2-trifluoroethoxy)phosphoryl]amino]propanoate;fluoromethane is sourced from PubChem (CID 143400731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).