N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[3-(dimethylamino)propyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide

C28H36ClFN6O5 — CID 67977095

About N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[3-(dimethylamino)propyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide

N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[3-(dimethylamino)propyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (PubChem CID 67977095) has the molecular formula C28H36ClFN6O5 and a molecular weight of 591.08 g/mol. Its IUPAC name is N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[3-(dimethylamino)propyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide.

Molecular Properties

• Compound Name: N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[3-(dimethylamino)propyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
• PubChem CID: 67977095
• Molecular Formula: C28H36ClFN6O5
• Molecular Weight: 591.08 g/mol
• Exact Mass: 590.24
• IUPAC Name: N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[3-(dimethylamino)propyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide
• SMILES: CN(C)CCCC12CCC(NC(=O)C(=O)N(C)C)(CC1)c1nc(C(=O)NCc3cccc(Cl)c3F)c(O)c(=O)n1C2
• InChI: InChI=1S/C28H36ClFN6O5/c1-34(2)14-6-9-27-10-12-28(13-11-27,33-23(39)25(41)35(3)4)26-32-20(21(37)24(40)36(26)16-27)22(38)31-15-17-7-5-8-18(29)19(17)30/h5,7-8,37H,6,9-16H2,1-4H3,(H,31,38)(H,33,39)
• InChIKey: XHVDPMSAELPIDR-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 136.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.08
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
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 N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[3-(dimethylamino)propyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?

The IUPAC name of N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[3-(dimethylamino)propyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide (CID 67977095) is N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[3-(dimethylamino)propyl]-5-hydroxy-6-oxo-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-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[3-(dimethylamino)propyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?

The canonical SMILES for N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[3-(dimethylamino)propyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide is CN(C)CCCC12CCC(NC(=O)C(=O)N(C)C)(CC1)c1nc(C(=O)NCc3cccc(Cl)c3F)c(O)c(=O)n1C2.

What is the InChIKey of N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[3-(dimethylamino)propyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide?

The InChIKey is XHVDPMSAELPIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClFN6O5/c1-34(2)14-6-9-27-10-12-28(13-11-27,33-23(39)25(41)35(3)4)26-32-20(21(37)24(40)36(26)16-27)22(38)31-15-17-7-5-8-18(29)19(17)30/h5,7-8,37H,6,9-16H2,1-4H3,(H,31,38)(H,33,39).

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

N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[3-(dimethylamino)propyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide has a molecular weight of 591.08 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(3-chloro-2-fluorophenyl)methylcarbamoyl]-9-[3-(dimethylamino)propyl]-5-hydroxy-6-oxo-3,7-diazatricyclo[7.2.2.02,7]trideca-2,4-dien-1-yl]-N',N'-dimethyloxamide is sourced from PubChem (CID 67977095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).