3-[3-ethyl-2-(3-propan-2-ylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene

C24H26N2 — CID 123177032

About 3-[3-ethyl-2-(3-propan-2-ylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene

3-[3-ethyl-2-(3-propan-2-ylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 123177032) has the molecular formula C24H26N2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 3-[3-ethyl-2-(3-propan-2-ylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

• Compound Name: 3-[3-ethyl-2-(3-propan-2-ylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
• PubChem CID: 123177032
• Molecular Formula: C24H26N2
• Molecular Weight: 342.49 g/mol
• Exact Mass: 342.21
• IUPAC Name: 3-[3-ethyl-2-(3-propan-2-ylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
• SMILES: CCc1cccc(-c2ccc3c(c2)[nH]n3C)c1-c1cccc(C(C)C)c1
• InChI: InChI=1S/C24H26N2/c1-5-17-8-7-11-21(19-12-13-23-22(15-19)25-26(23)4)24(17)20-10-6-9-18(14-20)16(2)3/h6-16,25H,5H2,1-4H3
• InChIKey: UDPSCGFQPUKUQT-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 20.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	342.49
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-2-(3-propan-2-ylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?

The IUPAC name of 3-[3-ethyl-2-(3-propan-2-ylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene (CID 123177032) is 3-[3-ethyl-2-(3-propan-2-ylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene.

What is the SMILES notation for 3-[3-ethyl-2-(3-propan-2-ylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?

The canonical SMILES for 3-[3-ethyl-2-(3-propan-2-ylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene is CCc1cccc(-c2ccc3c(c2)[nH]n3C)c1-c1cccc(C(C)C)c1.

What is the InChIKey of 3-[3-ethyl-2-(3-propan-2-ylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?

The InChIKey is UDPSCGFQPUKUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2/c1-5-17-8-7-11-21(19-12-13-23-22(15-19)25-26(23)4)24(17)20-10-6-9-18(14-20)16(2)3/h6-16,25H,5H2,1-4H3.

What are the key properties of 3-[3-ethyl-2-(3-propan-2-ylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?

3-[3-ethyl-2-(3-propan-2-ylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 342.49 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-ethyl-2-(3-propan-2-ylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 123177032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).