5-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione

C23H17BrN2O4 — CID 1107269

IUPAC5-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(c1ccc(N2C(=O)c3cccc4cc(Br)cc(c34)C2=O)cc1)N1CCOCC1
InChIInChI=1S/C23H17BrN2O4/c24-16-12-15-2-1-3-18-20(15)19(13-16)23(29)26(22(18)28)17-6-4-14(5-7-17)21(27)25-8-10-30-11-9-25/h1-7,12-13H,8-11H2
InChIKeyOPUCLWCSVRJUJT-UHFFFAOYSA-N
MW465.30 g/mol
LogP3.88
Rot. Bonds2

About 5-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione

5-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 1107269) has the molecular formula C23H17BrN2O4 and a molecular weight of 465.30 g/mol. Its IUPAC name is 5-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione
PubChem CID1107269
Molecular FormulaC23H17BrN2O4
Molecular Weight465.30 g/mol
Exact Mass464.04
IUPAC Name5-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(c1ccc(N2C(=O)c3cccc4cc(Br)cc(c34)C2=O)cc1)N1CCOCC1
InChIInChI=1S/C23H17BrN2O4/c24-16-12-15-2-1-3-18-20(15)19(13-16)23(29)26(22(18)28)17-6-4-14(5-7-17)21(27)25-8-10-30-11-9-25/h1-7,12-13H,8-11H2
InChIKeyOPUCLWCSVRJUJT-UHFFFAOYSA-N
XLogP3.88
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 1221078
4-(5-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-carboxyphenolate
CID 54678235
2-[2-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 1099760
2-(4-chlorophenyl)-5-(morpholine-4-carbonyl)isoindole-1,3-dione
CID 2100384
(3-amino-5-bromophenyl)-morpholin-4-ylmethanone
CID 75537166
2-[2-(morpholine-4-carbonyl)phenyl]isoindole-1,3-dione
CID 4933006
2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione
CID 168517457
[3-bromo-5-(morpholine-4-carbonyl)phenyl]boronic acid
CID 131697692
[3-(morpholine-4-carbonyl)phenyl]-pyrrolidin-1-ylmethanone
CID 109051623
morpholin-4-yl-(3-morpholin-4-ylphenyl)methanone
CID 22057964
2-[4-[4-(4-methylquinolin-2-yl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
CID 108765052
(3-bromo-5-propan-2-ylphenyl)-morpholin-4-ylmethanone
CID 164895388

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 5-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione (CID 1107269) is 5-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 5-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 5-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione is O=C(c1ccc(N2C(=O)c3cccc4cc(Br)cc(c34)C2=O)cc1)N1CCOCC1.
What is the InChIKey of 5-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is OPUCLWCSVRJUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O4/c24-16-12-15-2-1-3-18-20(15)19(13-16)23(29)26(22(18)28)17-6-4-14(5-7-17)21(27)25-8-10-30-11-9-25/h1-7,12-13H,8-11H2.
What are the key properties of 5-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione?
5-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 465.30 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 1107269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).