2-(4-benzyl-3-methylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one

C21H19F3N4O4 — CID 146000852

IUPAC2-(4-benzyl-3-methylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
SMILESCC1CN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3o2)CCN1Cc1ccccc1
InChIInChI=1S/C21H19F3N4O4/c1-13-11-27(8-7-26(13)12-14-5-3-2-4-6-14)20-25-19(29)16-9-15(21(22,23)24)10-17(28(30)31)18(16)32-20/h2-6,9-10,13H,7-8,11-12H2,1H3
InChIKeyWYKKBSQTROZFFV-UHFFFAOYSA-N
MW448.40 g/mol
LogP3.83
Rot. Bonds4

About 2-(4-benzyl-3-methylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one

2-(4-benzyl-3-methylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one (PubChem CID 146000852) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is 2-(4-benzyl-3-methylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2-(4-benzyl-3-methylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
PubChem CID146000852
Molecular FormulaC21H19F3N4O4
Molecular Weight448.40 g/mol
Exact Mass448.14
IUPAC Name2-(4-benzyl-3-methylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one
SMILESCC1CN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3o2)CCN1Cc1ccccc1
InChIInChI=1S/C21H19F3N4O4/c1-13-11-27(8-7-26(13)12-14-5-3-2-4-6-14)20-25-19(29)16-9-15(21(22,23)24)10-17(28(30)31)18(16)32-20/h2-6,9-10,13H,7-8,11-12H2,1H3
InChIKeyWYKKBSQTROZFFV-UHFFFAOYSA-N
XLogP3.83
TPSA92.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-benzyl-3-methylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
The IUPAC name of 2-(4-benzyl-3-methylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one (CID 146000852) is 2-(4-benzyl-3-methylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one.
What is the SMILES notation for 2-(4-benzyl-3-methylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
The canonical SMILES for 2-(4-benzyl-3-methylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one is CC1CN(c2nc(=O)c3cc(C(F)(F)F)cc([N+](=O)[O-])c3o2)CCN1Cc1ccccc1.
What is the InChIKey of 2-(4-benzyl-3-methylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
The InChIKey is WYKKBSQTROZFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c1-13-11-27(8-7-26(13)12-14-5-3-2-4-6-14)20-25-19(29)16-9-15(21(22,23)24)10-17(28(30)31)18(16)32-20/h2-6,9-10,13H,7-8,11-12H2,1H3.
What are the key properties of 2-(4-benzyl-3-methylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one?
2-(4-benzyl-3-methylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one has a molecular weight of 448.40 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzyl-3-methylpiperazin-1-yl)-8-nitro-6-(trifluoromethyl)-1,3-benzoxazin-4-one is sourced from PubChem (CID 146000852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).