1-fluorobutyl 5-amino-2-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate

C17H20FN3O6 — CID 69483954

IUPAC1-fluorobutyl 5-amino-2-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
SMILESCCCC(F)OC(=O)C(CCC(N)=O)N1Cc2c(cccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C17H20FN3O6/c1-2-4-14(18)27-17(24)13(7-8-15(19)22)20-9-11-10(16(20)23)5-3-6-12(11)21(25)26/h3,5-6,13-14H,2,4,7-9H2,1H3,(H2,19,22)
InChIKeyBJYHVTGSKFTHEA-UHFFFAOYSA-N
MW381.36 g/mol
LogP1.82
Rot. Bonds9

About 1-fluorobutyl 5-amino-2-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate

1-fluorobutyl 5-amino-2-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate (PubChem CID 69483954) has the molecular formula C17H20FN3O6 and a molecular weight of 381.36 g/mol. Its IUPAC name is 1-fluorobutyl 5-amino-2-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate.

Molecular Properties

Compound Name1-fluorobutyl 5-amino-2-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
PubChem CID69483954
Molecular FormulaC17H20FN3O6
Molecular Weight381.36 g/mol
Exact Mass381.13
IUPAC Name1-fluorobutyl 5-amino-2-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate
SMILESCCCC(F)OC(=O)C(CCC(N)=O)N1Cc2c(cccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C17H20FN3O6/c1-2-4-14(18)27-17(24)13(7-8-15(19)22)20-9-11-10(16(20)23)5-3-6-12(11)21(25)26/h3,5-6,13-14H,2,4,7-9H2,1H3,(H2,19,22)
InChIKeyBJYHVTGSKFTHEA-UHFFFAOYSA-N
XLogP1.82
TPSA132.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-fluorobutyl 5-amino-2-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The IUPAC name of 1-fluorobutyl 5-amino-2-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate (CID 69483954) is 1-fluorobutyl 5-amino-2-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate.
What is the SMILES notation for 1-fluorobutyl 5-amino-2-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The canonical SMILES for 1-fluorobutyl 5-amino-2-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate is CCCC(F)OC(=O)C(CCC(N)=O)N1Cc2c(cccc2[N+](=O)[O-])C1=O.
What is the InChIKey of 1-fluorobutyl 5-amino-2-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
The InChIKey is BJYHVTGSKFTHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O6/c1-2-4-14(18)27-17(24)13(7-8-15(19)22)20-9-11-10(16(20)23)5-3-6-12(11)21(25)26/h3,5-6,13-14H,2,4,7-9H2,1H3,(H2,19,22).
What are the key properties of 1-fluorobutyl 5-amino-2-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate?
1-fluorobutyl 5-amino-2-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate has a molecular weight of 381.36 g/mol, XLogP of 1.82, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluorobutyl 5-amino-2-(7-nitro-3-oxo-1H-isoindol-2-yl)-5-oxopentanoate is sourced from PubChem (CID 69483954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).