[2-(2-morpholin-4-ylethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl] 2-fluoro-5-nitrobenzoate

C25H20FN3O7 — CID 132531447

IUPAC[2-(2-morpholin-4-ylethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl] 2-fluoro-5-nitrobenzoate
SMILESO=C(Oc1ccc2c3c(cccc13)C(=O)N(CCN1CCOCC1)C2=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C25H20FN3O7/c26-20-6-4-15(29(33)34)14-19(20)25(32)36-21-7-5-18-22-16(21)2-1-3-17(22)23(30)28(24(18)31)9-8-27-10-12-35-13-11-27/h1-7,14H,8-13H2
InChIKeyZIBVKTUTCGFWNA-UHFFFAOYSA-N
MW493.45 g/mol
LogP3.03
Rot. Bonds6

About [2-(2-morpholin-4-ylethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl] 2-fluoro-5-nitrobenzoate

[2-(2-morpholin-4-ylethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl] 2-fluoro-5-nitrobenzoate (PubChem CID 132531447) has the molecular formula C25H20FN3O7 and a molecular weight of 493.45 g/mol. Its IUPAC name is [2-(2-morpholin-4-ylethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl] 2-fluoro-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-morpholin-4-ylethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl] 2-fluoro-5-nitrobenzoate
PubChem CID132531447
Molecular FormulaC25H20FN3O7
Molecular Weight493.45 g/mol
Exact Mass493.13
IUPAC Name[2-(2-morpholin-4-ylethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl] 2-fluoro-5-nitrobenzoate
SMILESO=C(Oc1ccc2c3c(cccc13)C(=O)N(CCN1CCOCC1)C2=O)c1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C25H20FN3O7/c26-20-6-4-15(29(33)34)14-19(20)25(32)36-21-7-5-18-22-16(21)2-1-3-17(22)23(30)28(24(18)31)9-8-27-10-12-35-13-11-27/h1-7,14H,8-13H2
InChIKeyZIBVKTUTCGFWNA-UHFFFAOYSA-N
XLogP3.03
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2-morpholin-4-ylethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl] 2-fluoro-5-nitrobenzoate?
The IUPAC name of [2-(2-morpholin-4-ylethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl] 2-fluoro-5-nitrobenzoate (CID 132531447) is [2-(2-morpholin-4-ylethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl] 2-fluoro-5-nitrobenzoate.
What is the SMILES notation for [2-(2-morpholin-4-ylethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl] 2-fluoro-5-nitrobenzoate?
The canonical SMILES for [2-(2-morpholin-4-ylethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl] 2-fluoro-5-nitrobenzoate is O=C(Oc1ccc2c3c(cccc13)C(=O)N(CCN1CCOCC1)C2=O)c1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of [2-(2-morpholin-4-ylethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl] 2-fluoro-5-nitrobenzoate?
The InChIKey is ZIBVKTUTCGFWNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN3O7/c26-20-6-4-15(29(33)34)14-19(20)25(32)36-21-7-5-18-22-16(21)2-1-3-17(22)23(30)28(24(18)31)9-8-27-10-12-35-13-11-27/h1-7,14H,8-13H2.
What are the key properties of [2-(2-morpholin-4-ylethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl] 2-fluoro-5-nitrobenzoate?
[2-(2-morpholin-4-ylethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl] 2-fluoro-5-nitrobenzoate has a molecular weight of 493.45 g/mol, XLogP of 3.03, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-morpholin-4-ylethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl] 2-fluoro-5-nitrobenzoate is sourced from PubChem (CID 132531447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).