[1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate

C27H32FN5O7 — CID 57389771

About [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate

[1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate (PubChem CID 57389771) has the molecular formula C27H32FN5O7 and a molecular weight of 557.58 g/mol. Its IUPAC name is [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate.

Molecular Properties

• Compound Name: [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate
• PubChem CID: 57389771
• Molecular Formula: C27H32FN5O7
• Molecular Weight: 557.58 g/mol
• Exact Mass: 557.23
• IUPAC Name: [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate
• SMILES: CC(=O)OCC12CCC(NC(=O)C(=O)N(C)C)(CC1)C1=NC(C(=O)NCc3ccc(F)c(C)c3)C(=O)C(=O)N1C2
• InChI: InChI=1S/C27H32FN5O7/c1-15-11-17(5-6-18(15)28)12-29-21(36)19-20(35)23(38)33-13-26(14-40-16(2)34)7-9-27(10-8-26,25(33)30-19)31-22(37)24(39)32(3)4/h5-6,11,19H,7-10,12-14H2,1-4H3,(H,29,36)(H,31,37)
• InChIKey: DSXZJRCVLNHFKG-UHFFFAOYSA-N
• XLogP: 0.01
• TPSA: 154.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.58
LogP ≤ 5	0.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate?

The IUPAC name of [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate (CID 57389771) is [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate.

What is the SMILES notation for [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate?

The canonical SMILES for [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate is CC(=O)OCC12CCC(NC(=O)C(=O)N(C)C)(CC1)C1=NC(C(=O)NCc3ccc(F)c(C)c3)C(=O)C(=O)N1C2.

What is the InChIKey of [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate?

The InChIKey is DSXZJRCVLNHFKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O7/c1-15-11-17(5-6-18(15)28)12-29-21(36)19-20(35)23(38)33-13-26(14-40-16(2)34)7-9-27(10-8-26,25(33)30-19)31-22(37)24(39)32(3)4/h5-6,11,19H,7-10,12-14H2,1-4H3,(H,29,36)(H,31,37).

What are the key properties of [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate?

[1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate has a molecular weight of 557.58 g/mol, XLogP of 0.01, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate is sourced from PubChem (CID 57389771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).