[7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

C29H37FN6O5 — CID 146347875

About [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

[7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146347875) has the molecular formula C29H37FN6O5 and a molecular weight of 568.65 g/mol. Its IUPAC name is [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

Molecular Properties

• Compound Name: [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• PubChem CID: 146347875
• Molecular Formula: C29H37FN6O5
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.28
• IUPAC Name: [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• SMILES: CC(C)Cn1c(Cn2cccc(NC(=O)C(CCC=CC(=O)N(C)C)OC(=O)N(C)C)c2=O)nc2cc(F)ccc21
• InChI: InChI=1S/C29H37FN6O5/c1-19(2)17-36-23-14-13-20(30)16-22(23)31-25(36)18-35-15-9-10-21(28(35)39)32-27(38)24(41-29(40)34(5)6)11-7-8-12-26(37)33(3)4/h8-10,12-16,19,24H,7,11,17-18H2,1-6H3,(H,32,38)
• InChIKey: VZXJXZDGARQTNY-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 118.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The IUPAC name of [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146347875) is [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate.

What is the SMILES notation for [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The canonical SMILES for [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is CC(C)Cn1c(Cn2cccc(NC(=O)C(CCC=CC(=O)N(C)C)OC(=O)N(C)C)c2=O)nc2cc(F)ccc21.

What is the InChIKey of [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

The InChIKey is VZXJXZDGARQTNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O5/c1-19(2)17-36-23-14-13-20(30)16-22(23)31-25(36)18-35-15-9-10-21(28(35)39)32-27(38)24(41-29(40)34(5)6)11-7-8-12-26(37)33(3)4/h8-10,12-16,19,24H,7,11,17-18H2,1-6H3,(H,32,38).

What are the key properties of [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

[7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate has a molecular weight of 568.65 g/mol, XLogP of 3.47, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(dimethylamino)-1-[[1-[[5-fluoro-1-(2-methylpropyl)benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146347875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).