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

C19H19F3N4O6 — CID 108932514

IUPAC5-nitro-2-[4-oxo-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C19H19F3N4O6/c20-19(21,22)18(30)24-7-2-6-23(9-10-24)15(27)3-1-8-25-16(28)13-5-4-12(26(31)32)11-14(13)17(25)29/h4-5,11H,1-3,6-10H2
InChIKeyKNSZFLFLHCBCPW-UHFFFAOYSA-N
MW456.38 g/mol
LogP1.59
Rot. Bonds5

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

5-nitro-2-[4-oxo-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione (PubChem CID 108932514) has the molecular formula C19H19F3N4O6 and a molecular weight of 456.38 g/mol. Its IUPAC name is 5-nitro-2-[4-oxo-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-nitro-2-[4-oxo-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione
PubChem CID108932514
Molecular FormulaC19H19F3N4O6
Molecular Weight456.38 g/mol
Exact Mass456.13
IUPAC Name5-nitro-2-[4-oxo-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione
SMILESO=C(CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CCCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C19H19F3N4O6/c20-19(21,22)18(30)24-7-2-6-23(9-10-24)15(27)3-1-8-25-16(28)13-5-4-12(26(31)32)11-14(13)17(25)29/h4-5,11H,1-3,6-10H2
InChIKeyKNSZFLFLHCBCPW-UHFFFAOYSA-N
XLogP1.59
TPSA121.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.38
LogP ≤ 51.59
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-[2-oxo-2-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]ethyl]isoindole-1,3-dione
CID 108543719
2-[4-[4-(3-chloropropanoyl)piperazin-1-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108569655
2-[4-(4-butanoylpiperazin-1-yl)-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108569651
prop-2-enyl 4-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperazine-1-carboxylate
CID 108569661
methyl 1-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoyl]piperidine-3-carboxylate
CID 108731339
5-nitro-2-(2-oxo-2-pyrrolidin-1-ylethyl)isoindole-1,3-dione
CID 2706931
sodium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940938
6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoic acid
CID 3089465
potassium 6-(5-nitro-1,3-dioxoisoindol-2-yl)hexanoate
CID 24940918
N-methyl-4-(5-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3318291
2-[4-[3-(4-fluorophenyl)-6,7-dihydro-4H-[1,2]oxazolo[4,3-c]pyridin-5-yl]-4-oxobutyl]-5-nitroisoindole-1,3-dione
CID 108727151
2-(4-bromobutyl)-5-nitroisoindole-1,3-dione
CID 2735540

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[4-oxo-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione?
The IUPAC name of 5-nitro-2-[4-oxo-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione (CID 108932514) is 5-nitro-2-[4-oxo-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione.
What is the SMILES notation for 5-nitro-2-[4-oxo-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione?
The canonical SMILES for 5-nitro-2-[4-oxo-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione is O=C(CCCN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)N1CCCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 5-nitro-2-[4-oxo-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione?
The InChIKey is KNSZFLFLHCBCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4O6/c20-19(21,22)18(30)24-7-2-6-23(9-10-24)15(27)3-1-8-25-16(28)13-5-4-12(26(31)32)11-14(13)17(25)29/h4-5,11H,1-3,6-10H2.
What are the key properties of 5-nitro-2-[4-oxo-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione?
5-nitro-2-[4-oxo-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione has a molecular weight of 456.38 g/mol, XLogP of 1.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[4-oxo-4-[4-(2,2,2-trifluoroacetyl)-1,4-diazepan-1-yl]butyl]isoindole-1,3-dione is sourced from PubChem (CID 108932514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).