2-[4-(7-bromoquinoxalin-5-yl)oxycyclohexyl]-4,5-dihydroisoindole-1,3-dione

C22H20BrN3O3 — CID 144727329

IUPAC2-[4-(7-bromoquinoxalin-5-yl)oxycyclohexyl]-4,5-dihydroisoindole-1,3-dione
SMILESO=C1C2=C(CCC=C2)C(=O)N1C1CCC(Oc2cc(Br)cc3nccnc23)CC1
InChIInChI=1S/C22H20BrN3O3/c23-13-11-18-20(25-10-9-24-18)19(12-13)29-15-7-5-14(6-8-15)26-21(27)16-3-1-2-4-17(16)22(26)28/h1,3,9-12,14-15H,2,4-8H2
InChIKeyIKKONVNPKCWGHT-UHFFFAOYSA-N
MW454.32 g/mol
LogP4.10
Rot. Bonds3

About 2-[4-(7-bromoquinoxalin-5-yl)oxycyclohexyl]-4,5-dihydroisoindole-1,3-dione

2-[4-(7-bromoquinoxalin-5-yl)oxycyclohexyl]-4,5-dihydroisoindole-1,3-dione (PubChem CID 144727329) has the molecular formula C22H20BrN3O3 and a molecular weight of 454.32 g/mol. Its IUPAC name is 2-[4-(7-bromoquinoxalin-5-yl)oxycyclohexyl]-4,5-dihydroisoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-(7-bromoquinoxalin-5-yl)oxycyclohexyl]-4,5-dihydroisoindole-1,3-dione
PubChem CID144727329
Molecular FormulaC22H20BrN3O3
Molecular Weight454.32 g/mol
Exact Mass453.07
IUPAC Name2-[4-(7-bromoquinoxalin-5-yl)oxycyclohexyl]-4,5-dihydroisoindole-1,3-dione
SMILESO=C1C2=C(CCC=C2)C(=O)N1C1CCC(Oc2cc(Br)cc3nccnc23)CC1
InChIInChI=1S/C22H20BrN3O3/c23-13-11-18-20(25-10-9-24-18)19(12-13)29-15-7-5-14(6-8-15)26-21(27)16-3-1-2-4-17(16)22(26)28/h1,3,9-12,14-15H,2,4-8H2
InChIKeyIKKONVNPKCWGHT-UHFFFAOYSA-N
XLogP4.10
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.32
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-bromoquinoxalin-5-yl)oxycyclohexyl]-4,5-dihydroisoindole-1,3-dione?
The IUPAC name of 2-[4-(7-bromoquinoxalin-5-yl)oxycyclohexyl]-4,5-dihydroisoindole-1,3-dione (CID 144727329) is 2-[4-(7-bromoquinoxalin-5-yl)oxycyclohexyl]-4,5-dihydroisoindole-1,3-dione.
What is the SMILES notation for 2-[4-(7-bromoquinoxalin-5-yl)oxycyclohexyl]-4,5-dihydroisoindole-1,3-dione?
The canonical SMILES for 2-[4-(7-bromoquinoxalin-5-yl)oxycyclohexyl]-4,5-dihydroisoindole-1,3-dione is O=C1C2=C(CCC=C2)C(=O)N1C1CCC(Oc2cc(Br)cc3nccnc23)CC1.
What is the InChIKey of 2-[4-(7-bromoquinoxalin-5-yl)oxycyclohexyl]-4,5-dihydroisoindole-1,3-dione?
The InChIKey is IKKONVNPKCWGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN3O3/c23-13-11-18-20(25-10-9-24-18)19(12-13)29-15-7-5-14(6-8-15)26-21(27)16-3-1-2-4-17(16)22(26)28/h1,3,9-12,14-15H,2,4-8H2.
What are the key properties of 2-[4-(7-bromoquinoxalin-5-yl)oxycyclohexyl]-4,5-dihydroisoindole-1,3-dione?
2-[4-(7-bromoquinoxalin-5-yl)oxycyclohexyl]-4,5-dihydroisoindole-1,3-dione has a molecular weight of 454.32 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-bromoquinoxalin-5-yl)oxycyclohexyl]-4,5-dihydroisoindole-1,3-dione is sourced from PubChem (CID 144727329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).