1-[3-(dimethylamino)-2,3-dioxopropyl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide

C27H33FN4O6 — CID 161189789

About 1-[3-(dimethylamino)-2,3-dioxopropyl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide

1-[3-(dimethylamino)-2,3-dioxopropyl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide (PubChem CID 161189789) has the molecular formula C27H33FN4O6 and a molecular weight of 528.58 g/mol. Its IUPAC name is 1-[3-(dimethylamino)-2,3-dioxopropyl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide.

Molecular Properties

• Compound Name: 1-[3-(dimethylamino)-2,3-dioxopropyl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
• PubChem CID: 161189789
• Molecular Formula: C27H33FN4O6
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.24
• IUPAC Name: 1-[3-(dimethylamino)-2,3-dioxopropyl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide
• SMILES: COCC12CCC(CC(=O)C(=O)N(C)C)(CC1)c1nc(C(=O)NCc3ccc(F)c(C)c3)c(O)c(=O)n1C2
• InChI: InChI=1S/C27H33FN4O6/c1-16-11-17(5-6-18(16)28)13-29-22(35)20-21(34)24(37)32-14-26(15-38-4)7-9-27(10-8-26,25(32)30-20)12-19(33)23(36)31(2)3/h5-6,11,34H,7-10,12-15H2,1-4H3,(H,29,35)
• InChIKey: UTOHYJWGIOWABK-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 130.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)-2,3-dioxopropyl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?

The IUPAC name of 1-[3-(dimethylamino)-2,3-dioxopropyl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide (CID 161189789) is 1-[3-(dimethylamino)-2,3-dioxopropyl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide.

What is the SMILES notation for 1-[3-(dimethylamino)-2,3-dioxopropyl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?

The canonical SMILES for 1-[3-(dimethylamino)-2,3-dioxopropyl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide is COCC12CCC(CC(=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-[3-(dimethylamino)-2,3-dioxopropyl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?

The InChIKey is UTOHYJWGIOWABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN4O6/c1-16-11-17(5-6-18(16)28)13-29-22(35)20-21(34)24(37)32-14-26(15-38-4)7-9-27(10-8-26,25(32)30-20)12-19(33)23(36)31(2)3/h5-6,11,34H,7-10,12-15H2,1-4H3,(H,29,35).

What are the key properties of 1-[3-(dimethylamino)-2,3-dioxopropyl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide?

1-[3-(dimethylamino)-2,3-dioxopropyl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide has a molecular weight of 528.58 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(dimethylamino)-2,3-dioxopropyl]-N-[(4-fluoro-3-methylphenyl)methyl]-5-hydroxy-9-(methoxymethyl)-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-diene-4-carboxamide is sourced from PubChem (CID 161189789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).