4-[7-(6-bromoquinoxalin-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazole

C30H29BrN4O — CID 167172445

IUPAC4-[7-(6-bromoquinoxalin-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazole
SMILESCc1cccc(C)c1-c1noc(C2CC2)c1C1=CC2(CCN(c3cnc4cc(Br)ccc4n3)CC2)C1
InChIInChI=1S/C30H29BrN4O/c1-18-4-3-5-19(2)26(18)28-27(29(36-34-28)20-6-7-20)21-15-30(16-21)10-12-35(13-11-30)25-17-32-24-14-22(31)8-9-23(24)33-25/h3-5,8-9,14-15,17,20H,6-7,10-13,16H2,1-2H3
InChIKeyFOXJXCPFRHVSCT-UHFFFAOYSA-N
MW541.49 g/mol
LogP7.62
Rot. Bonds4

About 4-[7-(6-bromoquinoxalin-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazole

4-[7-(6-bromoquinoxalin-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazole (PubChem CID 167172445) has the molecular formula C30H29BrN4O and a molecular weight of 541.49 g/mol. Its IUPAC name is 4-[7-(6-bromoquinoxalin-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazole.

Molecular Properties

Compound Name4-[7-(6-bromoquinoxalin-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazole
PubChem CID167172445
Molecular FormulaC30H29BrN4O
Molecular Weight541.49 g/mol
Exact Mass540.15
IUPAC Name4-[7-(6-bromoquinoxalin-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazole
SMILESCc1cccc(C)c1-c1noc(C2CC2)c1C1=CC2(CCN(c3cnc4cc(Br)ccc4n3)CC2)C1
InChIInChI=1S/C30H29BrN4O/c1-18-4-3-5-19(2)26(18)28-27(29(36-34-28)20-6-7-20)21-15-30(16-21)10-12-35(13-11-30)25-17-32-24-14-22(31)8-9-23(24)33-25/h3-5,8-9,14-15,17,20H,6-7,10-13,16H2,1-2H3
InChIKeyFOXJXCPFRHVSCT-UHFFFAOYSA-N
XLogP7.62
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.49
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-(6-bromoquinoxalin-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazole?
The IUPAC name of 4-[7-(6-bromoquinoxalin-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazole (CID 167172445) is 4-[7-(6-bromoquinoxalin-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazole.
What is the SMILES notation for 4-[7-(6-bromoquinoxalin-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazole?
The canonical SMILES for 4-[7-(6-bromoquinoxalin-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazole is Cc1cccc(C)c1-c1noc(C2CC2)c1C1=CC2(CCN(c3cnc4cc(Br)ccc4n3)CC2)C1.
What is the InChIKey of 4-[7-(6-bromoquinoxalin-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazole?
The InChIKey is FOXJXCPFRHVSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29BrN4O/c1-18-4-3-5-19(2)26(18)28-27(29(36-34-28)20-6-7-20)21-15-30(16-21)10-12-35(13-11-30)25-17-32-24-14-22(31)8-9-23(24)33-25/h3-5,8-9,14-15,17,20H,6-7,10-13,16H2,1-2H3.
What are the key properties of 4-[7-(6-bromoquinoxalin-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazole?
4-[7-(6-bromoquinoxalin-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazole has a molecular weight of 541.49 g/mol, XLogP of 7.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-(6-bromoquinoxalin-2-yl)-7-azaspiro[3.5]non-2-en-2-yl]-5-cyclopropyl-3-(2,6-dimethylphenyl)-1,2-oxazole is sourced from PubChem (CID 167172445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).