N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(3H-pyrazol-4-yl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide

C27H30FN7O5 — CID 153105766

About N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(3H-pyrazol-4-yl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide

N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(3H-pyrazol-4-yl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (PubChem CID 153105766) has the molecular formula C27H30FN7O5 and a molecular weight of 551.58 g/mol. Its IUPAC name is N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(3H-pyrazol-4-yl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide.

Molecular Properties

• Compound Name: N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(3H-pyrazol-4-yl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
• PubChem CID: 153105766
• Molecular Formula: C27H30FN7O5
• Molecular Weight: 551.58 g/mol
• Exact Mass: 551.23
• IUPAC Name: N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(3H-pyrazol-4-yl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
• SMILES: Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(C4=CN=NC4)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F
• InChI: InChI=1S/C27H30FN7O5/c1-15-10-16(4-5-18(15)28)11-29-21(37)19-20(36)23(39)35-14-26(17-12-30-31-13-17)6-8-27(9-7-26,25(35)32-19)33-22(38)24(40)34(2)3/h4-5,10,12,36H,6-9,11,13-14H2,1-3H3,(H,29,37)(H,33,38)
• InChIKey: VRYNXLFXPNIJOL-UHFFFAOYSA-N
• XLogP: 1.65
• TPSA: 158.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.58
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	3
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 N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(3H-pyrazol-4-yl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?

The IUPAC name of N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(3H-pyrazol-4-yl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (CID 153105766) is N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(3H-pyrazol-4-yl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide.

What is the SMILES notation for N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(3H-pyrazol-4-yl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?

The canonical SMILES for N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(3H-pyrazol-4-yl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide is Cc1cc(CNC(=O)c2nc3n(c(=O)c2O)CC2(C4=CN=NC4)CCC3(NC(=O)C(=O)N(C)C)CC2)ccc1F.

What is the InChIKey of N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(3H-pyrazol-4-yl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?

The InChIKey is VRYNXLFXPNIJOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN7O5/c1-15-10-16(4-5-18(15)28)11-29-21(37)19-20(36)23(39)35-14-26(17-12-30-31-13-17)6-8-27(9-7-26,25(35)32-19)33-22(38)24(40)34(2)3/h4-5,10,12,36H,6-9,11,13-14H2,1-3H3,(H,29,37)(H,33,38).

What are the key properties of N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(3H-pyrazol-4-yl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?

N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(3H-pyrazol-4-yl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide has a molecular weight of 551.58 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-5-hydroxy-6-oxo-9-(3H-pyrazol-4-yl)-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide is sourced from PubChem (CID 153105766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).