2-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide

C19H15FN4O6 — CID 108538248

IUPAC2-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCNC(=O)c1ccccc1F
InChIInChI=1S/C19H15FN4O6/c20-15-4-2-1-3-13(15)17(26)22-8-7-21-16(25)10-23-18(27)12-6-5-11(24(29)30)9-14(12)19(23)28/h1-6,9H,7-8,10H2,(H,21,25)(H,22,26)
InChIKeyLNNPHWAYBRZRHI-UHFFFAOYSA-N
MW414.35 g/mol
LogP0.88
Rot. Bonds7

About 2-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide

2-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide (PubChem CID 108538248) has the molecular formula C19H15FN4O6 and a molecular weight of 414.35 g/mol. Its IUPAC name is 2-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide.

Molecular Properties

Compound Name2-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide
PubChem CID108538248
Molecular FormulaC19H15FN4O6
Molecular Weight414.35 g/mol
Exact Mass414.10
IUPAC Name2-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide
SMILESO=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCNC(=O)c1ccccc1F
InChIInChI=1S/C19H15FN4O6/c20-15-4-2-1-3-13(15)17(26)22-8-7-21-16(25)10-23-18(27)12-6-5-11(24(29)30)9-14(12)19(23)28/h1-6,9H,7-8,10H2,(H,21,25)(H,22,26)
InChIKeyLNNPHWAYBRZRHI-UHFFFAOYSA-N
XLogP0.88
TPSA138.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-chloro-6-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide
CID 108542722
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]propanamide
CID 108542705
2-cyano-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]acetamide
CID 108537343
2-(5-nitro-1,3-dioxoisoindol-2-yl)-N-(2-phenoxyethyl)acetamide
CID 8520446
4-(dimethylamino)-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide
CID 108542718
N-[2-(dimethylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839142
N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]-3H-benzimidazole-5-carboxamide
CID 108542164
N-(5-chloro-2-fluorophenyl)-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8820768
butyl N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]carbamate
CID 108574073
2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3712827
N-benzhydryl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 1342103
N-[2-(butylsulfonylamino)ethyl]-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 108574053

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide?
The IUPAC name of 2-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide (CID 108538248) is 2-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide.
What is the SMILES notation for 2-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide?
The canonical SMILES for 2-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide is O=C(CN1C(=O)c2ccc([N+](=O)[O-])cc2C1=O)NCCNC(=O)c1ccccc1F.
What is the InChIKey of 2-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide?
The InChIKey is LNNPHWAYBRZRHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15FN4O6/c20-15-4-2-1-3-13(15)17(26)22-8-7-21-16(25)10-23-18(27)12-6-5-11(24(29)30)9-14(12)19(23)28/h1-6,9H,7-8,10H2,(H,21,25)(H,22,26).
What are the key properties of 2-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide?
2-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide has a molecular weight of 414.35 g/mol, XLogP of 0.88, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[2-[[2-(5-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]ethyl]benzamide is sourced from PubChem (CID 108538248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).