2-(4-heptyl-1,4-diazepan-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

C21H27F3N4O3S — CID 122552418

About 2-(4-heptyl-1,4-diazepan-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one

2-(4-heptyl-1,4-diazepan-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one (PubChem CID 122552418) has the molecular formula C21H27F3N4O3S and a molecular weight of 472.53 g/mol. Its IUPAC name is 2-(4-heptyl-1,4-diazepan-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one.

Molecular Properties

• Compound Name: 2-(4-heptyl-1,4-diazepan-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
• PubChem CID: 122552418
• Molecular Formula: C21H27F3N4O3S
• Molecular Weight: 472.53 g/mol
• Exact Mass: 472.18
• IUPAC Name: 2-(4-heptyl-1,4-diazepan-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one
• SMILES: CCCCCCCN1CCCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1
• InChI: InChI=1S/C21H27F3N4O3S/c1-2-3-4-5-6-8-26-9-7-10-27(12-11-26)20-25-19(29)16-13-15(21(22,23)24)14-17(28(30)31)18(16)32-20/h13-14H,2-12H2,1H3
• InChIKey: AKZZXYGSBLYASR-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 79.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.53
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-heptyl-1,4-diazepan-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?

The IUPAC name of 2-(4-heptyl-1,4-diazepan-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one (CID 122552418) is 2-(4-heptyl-1,4-diazepan-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one.

What is the SMILES notation for 2-(4-heptyl-1,4-diazepan-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?

The canonical SMILES for 2-(4-heptyl-1,4-diazepan-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one is CCCCCCCN1CCCN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3s2)CC1.

What is the InChIKey of 2-(4-heptyl-1,4-diazepan-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?

The InChIKey is AKZZXYGSBLYASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4O3S/c1-2-3-4-5-6-8-26-9-7-10-27(12-11-26)20-25-19(29)16-13-15(21(22,23)24)14-17(28(30)31)18(16)32-20/h13-14H,2-12H2,1H3.

What are the key properties of 2-(4-heptyl-1,4-diazepan-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one?

2-(4-heptyl-1,4-diazepan-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one has a molecular weight of 472.53 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-heptyl-1,4-diazepan-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzothiazin-4-one is sourced from PubChem (CID 122552418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).