N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide

C20H18FN3O5 — CID 19170181

IUPACN-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cccc(F)c1
InChIInChI=1S/C20H18FN3O5/c21-13-6-4-7-14(12-13)22-17(25)10-2-1-3-11-23-19(26)15-8-5-9-16(24(28)29)18(15)20(23)27/h4-9,12H,1-3,10-11H2,(H,22,25)
InChIKeyLIALOCJTSZZGCQ-UHFFFAOYSA-N
MW399.38 g/mol
LogP3.53
Rot. Bonds8

About N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide

N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide (PubChem CID 19170181) has the molecular formula C20H18FN3O5 and a molecular weight of 399.38 g/mol. Its IUPAC name is N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
PubChem CID19170181
Molecular FormulaC20H18FN3O5
Molecular Weight399.38 g/mol
Exact Mass399.12
IUPAC NameN-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cccc(F)c1
InChIInChI=1S/C20H18FN3O5/c21-13-6-4-7-14(12-13)22-17(25)10-2-1-3-11-23-19(26)15-8-5-9-16(24(28)29)18(15)20(23)27/h4-9,12H,1-3,10-11H2,(H,22,25)
InChIKeyLIALOCJTSZZGCQ-UHFFFAOYSA-N
XLogP3.53
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-[3-(trifluoromethyl)phenyl]hexanamide
CID 19170204
6-(1,3-dioxoisoindol-2-yl)-N-(3-fluorophenyl)hexanamide
CID 5023404
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
butyl 3-[6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanoylamino]benzoate
CID 19170173
N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170154
N-(3-cyanophenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7930040
11-(1,3-dioxoisoindol-2-yl)-N-(3-nitrophenyl)undecanamide
CID 3354332
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
N-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
N-(5-fluoro-2-methylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 7777742
6-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,3,4-thiadiazol-2-yl)hexanamide
CID 19184188
N-(4-ethylphenyl)-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 2789045

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
The IUPAC name of N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide (CID 19170181) is N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide.
What is the SMILES notation for N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
The canonical SMILES for N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide is O=C(CCCCCN1C(=O)c2cccc([N+](=O)[O-])c2C1=O)Nc1cccc(F)c1.
What is the InChIKey of N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
The InChIKey is LIALOCJTSZZGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O5/c21-13-6-4-7-14(12-13)22-17(25)10-2-1-3-11-23-19(26)15-8-5-9-16(24(28)29)18(15)20(23)27/h4-9,12H,1-3,10-11H2,(H,22,25).
What are the key properties of N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide?
N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide has a molecular weight of 399.38 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide is sourced from PubChem (CID 19170181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).