[1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl dihydrogen phosphate

C25H31FN5O9P — CID 67977024

About [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl dihydrogen phosphate

[1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl dihydrogen phosphate (PubChem CID 67977024) has the molecular formula C25H31FN5O9P and a molecular weight of 595.52 g/mol. Its IUPAC name is [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl dihydrogen phosphate
• PubChem CID: 67977024
• Molecular Formula: C25H31FN5O9P
• Molecular Weight: 595.52 g/mol
• Exact Mass: 595.18
• IUPAC Name: [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl dihydrogen phosphate
• SMILES: Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(COP(=O)(O)O)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F
• InChI: InChI=1S/C25H31FN5O9P/c1-14-10-15(4-5-16(14)26)11-27-19(33)17-18(32)21(35)31-12-24(13-40-41(37,38)39)6-8-25(9-7-24,23(31)28-17)29-20(34)22(36)30(2)3/h4-5,10,32H,6-9,11-13H2,1-3H3,(H,27,33)(H,29,34)(H2,37,38,39)
• InChIKey: RORMSIRYYIOIQX-UHFFFAOYSA-N
• XLogP: 0.41
• TPSA: 200.39 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.52
LogP ≤ 5	0.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl dihydrogen phosphate?

The IUPAC name of [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl dihydrogen phosphate (CID 67977024) is [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl dihydrogen phosphate?

The canonical SMILES for [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl dihydrogen phosphate is Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(COP(=O)(O)O)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F.

What is the InChIKey of [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl dihydrogen phosphate?

The InChIKey is RORMSIRYYIOIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN5O9P/c1-14-10-15(4-5-16(14)26)11-27-19(33)17-18(32)21(35)31-12-24(13-40-41(37,38)39)6-8-25(9-7-24,23(31)28-17)29-20(34)22(36)30(2)3/h4-5,10,32H,6-9,11-13H2,1-3H3,(H,27,33)(H,29,34)(H2,37,38,39).

What are the key properties of [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl dihydrogen phosphate?

[1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl dihydrogen phosphate has a molecular weight of 595.52 g/mol, XLogP of 0.41, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-9-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 67977024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).