[1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-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 acetate

C28H34FN5O7 — CID 67977107

About [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-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 acetate

[1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-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 acetate (PubChem CID 67977107) has the molecular formula C28H34FN5O7 and a molecular weight of 571.61 g/mol. Its IUPAC name is [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-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 acetate.

Molecular Properties

• Compound Name: [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-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 acetate
• PubChem CID: 67977107
• Molecular Formula: C28H34FN5O7
• Molecular Weight: 571.61 g/mol
• Exact Mass: 571.24
• IUPAC Name: [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-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 acetate
• SMILES: CC(=O)OCC12CCC(N(C)C(=O)C(=O)N(C)C)(CC1)c1nc(C(=O)NCc3ccc(F)c(C)c3)c(O)c(=O)n1C2
• InChI: InChI=1S/C28H34FN5O7/c1-16-12-18(6-7-19(16)29)13-30-22(37)20-21(36)23(38)34-14-27(15-41-17(2)35)8-10-28(11-9-27,26(34)31-20)33(5)25(40)24(39)32(3)4/h6-7,12,36H,8-11,13-15H2,1-5H3,(H,30,37)
• InChIKey: ZZSDWCDKOKBDBX-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 151.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-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 acetate?

The IUPAC name of [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-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 acetate (CID 67977107) is [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-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 acetate.

What is the SMILES notation for [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-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 acetate?

The canonical SMILES for [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-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 acetate is CC(=O)OCC12CCC(N(C)C(=O)C(=O)N(C)C)(CC1)c1nc(C(=O)NCc3ccc(F)c(C)c3)c(O)c(=O)n1C2.

What is the InChIKey of [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-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 acetate?

The InChIKey is ZZSDWCDKOKBDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34FN5O7/c1-16-12-18(6-7-19(16)29)13-30-22(37)20-21(36)23(38)34-14-27(15-41-17(2)35)8-10-28(11-9-27,26(34)31-20)33(5)25(40)24(39)32(3)4/h6-7,12,36H,8-11,13-15H2,1-5H3,(H,30,37).

What are the key properties of [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-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 acetate?

[1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-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 acetate has a molecular weight of 571.61 g/mol, XLogP of 1.21, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-(dimethylamino)-2-oxoacetyl]-methylamino]-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 acetate is sourced from PubChem (CID 67977107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).