5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione

C17H15F3N4O6 — CID 108543719

IUPAC5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H15F3N4O6/c18-17(19,20)16(28)22-5-1-4-21(6-7-22)13(25)9-23-14(26)11-3-2-10(24(29)30)8-12(11)15(23)27/h2-3,8H,1,4-7,9H2
InChIKeyNVTAKLCRIGDZQC-UHFFFAOYSA-N
MW428.32 g/mol
LogP0.81
Rot. Bonds3

About 5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione

5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione (PubChem CID 108543719) has the molecular formula C17H15F3N4O6 and a molecular weight of 428.32 g/mol. Its IUPAC name is 5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione
PubChem CID108543719
Molecular FormulaC17H15F3N4O6
Molecular Weight428.32 g/mol
Exact Mass428.09
IUPAC Name5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C17H15F3N4O6/c18-17(19,20)16(28)22-5-1-4-21(6-7-22)13(25)9-23-14(26)11-3-2-10(24(29)30)8-12(11)15(23)27/h2-3,8H,1,4-7,9H2
InChIKeyNVTAKLCRIGDZQC-UHFFFAOYSA-N
XLogP0.81
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-nitro-2-[4-oxo-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione
CID 108932514
5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931
2,2,2-trifluoro-N-[[1-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]methyl]acetamide
CID 108932792
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2706933
2-[2-[4-(2-chloropropanoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108569648
2-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 9490977
2-[2-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108536816
2-methylpropyl 4-[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]piperazine-1-carboxylate
CID 108569641
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
2-[2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 27999922
2-[2-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108934965
2-[2-[4-(4-methylquinolin-2-yl)piperazin-1-yl]-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 108742590

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione?
The IUPAC name of 5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione (CID 108543719) is 5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione.
What is the SMILES notation for 5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione?
The canonical SMILES for 5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione is O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CCCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione?
The InChIKey is NVTAKLCRIGDZQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O6/c18-17(19,20)16(28)22-5-1-4-21(6-7-22)13(25)9-23-14(26)11-3-2-10(24(29)30)8-12(11)15(23)27/h2-3,8H,1,4-7,9H2.
What are the key properties of 5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione?
5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione has a molecular weight of 428.32 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 108543719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).