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

C23H17BrN2O4 — CID 1221078

IUPAC6-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(c1ccc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)cc1)N1CCOCC1
InChIInChI=1S/C23H17BrN2O4/c24-19-9-8-18-20-16(19)2-1-3-17(20)22(28)26(23(18)29)15-6-4-14(5-7-15)21(27)25-10-12-30-13-11-25/h1-9H,10-13H2
InChIKeyCOZULDRCPQUIDM-UHFFFAOYSA-N
MW465.30 g/mol
LogP3.88
Rot. Bonds2

About 6-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione

6-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 1221078) has the molecular formula C23H17BrN2O4 and a molecular weight of 465.30 g/mol. Its IUPAC name is 6-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione
PubChem CID1221078
Molecular FormulaC23H17BrN2O4
Molecular Weight465.30 g/mol
Exact Mass464.04
IUPAC Name6-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C(c1ccc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)cc1)N1CCOCC1
InChIInChI=1S/C23H17BrN2O4/c24-19-9-8-18-20-16(19)2-1-3-17(20)22(28)26(23(18)29)15-6-4-14(5-7-15)21(27)25-10-12-30-13-11-25/h1-9H,10-13H2
InChIKeyCOZULDRCPQUIDM-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

5-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 1107269
2-(4-chlorophenyl)-5-(morpholine-4-carbonyl)isoindole-1,3-dione
CID 2100384
2-(4-carboxyphenyl)-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 1102906
2-(4-methylphenyl)-6-morpholin-4-ylbenzo[de]isoquinoline-1,3-dione
CID 1105075
6-bromo-2-(3,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 102053151
2-[2-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 1099760
methyl 4-[4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)phenyl]butanoate
CID 156857041
2-[2-(morpholine-4-carbonyl)phenyl]isoindole-1,3-dione
CID 4933006
(4-bromo-3-methylphenyl)-morpholin-4-ylmethanone
CID 18960596
2-(4-bromophenyl)-6-piperidin-1-ylbenzo[de]isoquinoline-1,3-dione
CID 1014226
2-[4-[4-(4-ethylbenzoyl)piperazin-1-yl]phenyl]isoindole-1,3-dione
CID 168517457
CID 132519977
CID 132519977

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione (CID 1221078) is 6-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione is O=C(c1ccc(N2C(=O)c3cccc4c(Br)ccc(c34)C2=O)cc1)N1CCOCC1.
What is the InChIKey of 6-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is COZULDRCPQUIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17BrN2O4/c24-19-9-8-18-20-16(19)2-1-3-17(20)22(28)26(23(18)29)15-6-4-14(5-7-15)21(27)25-10-12-30-13-11-25/h1-9H,10-13H2.
What are the key properties of 6-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione?
6-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 6-bromo-2-[4-(morpholine-4-carbonyl)phenyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 1221078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).