propan-2-yl (2R)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]propyl-phenoxyphosphoryl]amino]propanoate

C35H38FN4O7P — CID 143148971

About propan-2-yl (2R)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]propyl-phenoxyphosphoryl]amino]propanoate

propan-2-yl (2R)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]propyl-phenoxyphosphoryl]amino]propanoate (PubChem CID 143148971) has the molecular formula C35H38FN4O7P and a molecular weight of 676.68 g/mol. Its IUPAC name is propan-2-yl (2R)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]propyl-phenoxyphosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]propyl-phenoxyphosphoryl]amino]propanoate
• PubChem CID: 143148971
• Molecular Formula: C35H38FN4O7P
• Molecular Weight: 676.68 g/mol
• Exact Mass: 676.25
• IUPAC Name: propan-2-yl (2R)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]propyl-phenoxyphosphoryl]amino]propanoate
• SMILES: CC(C)OC(=O)[C@@H](C)NP(=O)(CCCN(C)C(=O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)Oc1ccccc1
• InChI: InChI=1S/C35H38FN4O7P/c1-22(2)46-35(44)23(3)38-48(45,47-26-10-6-5-7-11-26)19-9-18-39(4)33(42)29-27-12-8-17-37-31(27)32(41)30-28(29)21-40(34(30)43)20-24-13-15-25(36)16-14-24/h5-8,10-17,22-23,41H,9,18-21H2,1-4H3,(H,38,45)/t23-,48?/m1/s1
• InChIKey: DGAWTSSPIIOHAD-FOVKGBCISA-N
• XLogP: 5.90
• TPSA: 138.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.68
LogP ≤ 5	5.90
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 propan-2-yl (2R)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]propyl-phenoxyphosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2R)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]propyl-phenoxyphosphoryl]amino]propanoate (CID 143148971) is propan-2-yl (2R)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]propyl-phenoxyphosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2R)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]propyl-phenoxyphosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2R)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]propyl-phenoxyphosphoryl]amino]propanoate is CC(C)OC(=O)[C@@H](C)NP(=O)(CCCN(C)C(=O)c1c2c(c(O)c3ncccc13)C(=O)N(Cc1ccc(F)cc1)C2)Oc1ccccc1.

What is the InChIKey of propan-2-yl (2R)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]propyl-phenoxyphosphoryl]amino]propanoate?

The InChIKey is DGAWTSSPIIOHAD-FOVKGBCISA-N. The full InChI is InChI=1S/C35H38FN4O7P/c1-22(2)46-35(44)23(3)38-48(45,47-26-10-6-5-7-11-26)19-9-18-39(4)33(42)29-27-12-8-17-37-31(27)32(41)30-28(29)21-40(34(30)43)20-24-13-15-25(36)16-14-24/h5-8,10-17,22-23,41H,9,18-21H2,1-4H3,(H,38,45)/t23-,48?/m1/s1.

What are the key properties of propan-2-yl (2R)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]propyl-phenoxyphosphoryl]amino]propanoate?

propan-2-yl (2R)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]propyl-phenoxyphosphoryl]amino]propanoate has a molecular weight of 676.68 g/mol, XLogP of 5.90, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-2-[[3-[[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinoline-5-carbonyl]-methylamino]propyl-phenoxyphosphoryl]amino]propanoate is sourced from PubChem (CID 143148971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).