[7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

C29H37FN6O5 — CID 146347547

About [7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate

[7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (PubChem CID 146347547) has the molecular formula C29H37FN6O5 and a molecular weight of 568.65 g/mol. Its IUPAC name is [7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-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-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• PubChem CID: 146347547
• Molecular Formula: C29H37FN6O5
• Molecular Weight: 568.65 g/mol
• Exact Mass: 568.28
• IUPAC Name: [7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate
• SMILES: CC(C)Cc1cc(F)cc2[nH]c(Cn3cccc(NC(=O)C(CCC=CC(=O)N(C)C)OC(=O)N(C)C)c3=O)nc12
• InChI: InChI=1S/C29H37FN6O5/c1-18(2)14-19-15-20(30)16-22-26(19)33-24(31-22)17-36-13-9-10-21(28(36)39)32-27(38)23(41-29(40)35(5)6)11-7-8-12-25(37)34(3)4/h8-10,12-13,15-16,18,23H,7,11,14,17H2,1-6H3,(H,31,33)(H,32,38)
• InChIKey: JNAUXIXIUQNTIN-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 129.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.65
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[[6-fluoro-4-(2-methylpropyl)-1H-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-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate (CID 146347547) is [7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-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-[[6-fluoro-4-(2-methylpropyl)-1H-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-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is CC(C)Cc1cc(F)cc2[nH]c(Cn3cccc(NC(=O)C(CCC=CC(=O)N(C)C)OC(=O)N(C)C)c3=O)nc12.

What is the InChIKey of [7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

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

What are the key properties of [7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate?

[7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-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 3.54, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [7-(dimethylamino)-1-[[1-[[6-fluoro-4-(2-methylpropyl)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 146347547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).