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

C26H30FN5O7 — CID 57389855

About [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluorophenyl)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-fluorophenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate (PubChem CID 57389855) has the molecular formula C26H30FN5O7 and a molecular weight of 543.55 g/mol. Its IUPAC name is [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluorophenyl)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-fluorophenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate
• PubChem CID: 57389855
• Molecular Formula: C26H30FN5O7
• Molecular Weight: 543.55 g/mol
• Exact Mass: 543.21
• IUPAC Name: [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluorophenyl)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)cc3)C(=O)C(=O)N1C2
• InChI: InChI=1S/C26H30FN5O7/c1-15(33)39-14-25-8-10-26(11-9-25,30-21(36)23(38)31(2)3)24-29-18(19(34)22(37)32(24)13-25)20(35)28-12-16-4-6-17(27)7-5-16/h4-7,18H,8-14H2,1-3H3,(H,28,35)(H,30,36)
• InChIKey: BBBAEDPPZDMIMQ-UHFFFAOYSA-N
• XLogP: -0.30
• TPSA: 154.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.55
LogP ≤ 5	-0.30
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-fluorophenyl)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-fluorophenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate (CID 57389855) is [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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)cc3)C(=O)C(=O)N1C2.

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

The InChIKey is BBBAEDPPZDMIMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN5O7/c1-15(33)39-14-25-8-10-26(11-9-25,30-21(36)23(38)31(2)3)24-29-18(19(34)22(37)32(24)13-25)20(35)28-12-16-4-6-17(27)7-5-16/h4-7,18H,8-14H2,1-3H3,(H,28,35)(H,30,36).

What are the key properties of [1-[[2-(dimethylamino)-2-oxoacetyl]amino]-4-[(4-fluorophenyl)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-fluorophenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate has a molecular weight of 543.55 g/mol, XLogP of -0.30, 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-fluorophenyl)methylcarbamoyl]-5,6-dioxo-3,7-diazatricyclo[7.2.2.02,7]tridec-2-en-9-yl]methyl acetate is sourced from PubChem (CID 57389855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).