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

C22H22N2 — CID 123745089

IUPAC3-[3-ethyl-2-(3-methylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCCc1cccc(-c2ccc3c(c2)[nH]n3C)c1-c1cccc(C)c1
InChIInChI=1S/C22H22N2/c1-4-16-8-6-10-19(22(16)18-9-5-7-15(2)13-18)17-11-12-21-20(14-17)23-24(21)3/h5-14,23H,4H2,1-3H3
InChIKeyINTFYGNLAQLLBQ-UHFFFAOYSA-N
MW314.43 g/mol
LogP5.71
Rot. Bonds3

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

3-[3-ethyl-2-(3-methylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 123745089) has the molecular formula C22H22N2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 3-[3-ethyl-2-(3-methylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-[3-ethyl-2-(3-methylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID123745089
Molecular FormulaC22H22N2
Molecular Weight314.43 g/mol
Exact Mass314.18
IUPAC Name3-[3-ethyl-2-(3-methylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCCc1cccc(-c2ccc3c(c2)[nH]n3C)c1-c1cccc(C)c1
InChIInChI=1S/C22H22N2/c1-4-16-8-6-10-19(22(16)18-9-5-7-15(2)13-18)17-11-12-21-20(14-17)23-24(21)3/h5-14,23H,4H2,1-3H3
InChIKeyINTFYGNLAQLLBQ-UHFFFAOYSA-N
XLogP5.71
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.43
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-[3-ethyl-2-(3-methylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(4-fluorophenyl)-3-[3-(4-fluorophenyl)-2,3-dihydro-1H-pyrazol-4-yl]-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
CID 71084025
1-[5-[(Z)-2-(ethylamino)prop-1-enyl]-8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-3-yl]-N-(trifluoromethyl)hexan-3-amine
CID 134177921
(Z)-3-ethenyl-6-fluoro-6-methyl-N-[1-[2-(7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)cyclopropyl]ethenyl]hept-2-en-1-amine
CID 146537363
2-(4-Ethyl-2-fluorophenyl)-8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-triene
CID 156796568
N-[2-[2-ethyl-3-[3-(hept-6-enylamino)prop-1-en-2-yl]-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-7-yl]cyclohexyl]-4,4-difluorocyclohexan-1-amine
CID 170072864
4-Fluoro-7-methyl-3-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
CID 144572089
3-Fluoro-7-methyl-4-propan-2-yl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
CID 144572093
N-[3-(8-benzyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-trien-2-yl)phenyl]acetamide
CID 69887154
8-[(2Z,4Z)-hepta-2,4,6-trienyl]-3-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene
CID 88892180
N-heptan-4-yl-3-methyl-6-(8-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-trien-3-yl)-2,3-dihydroisoquinolin-8-amine
CID 88905417
7-Naphthalen-1-yl-7,8-diazabicyclo[4.2.0]octa-1,3,5-triene
CID 118895490
7-[4-(3,5-Diphenylphenyl)phenyl]-8-methyl-7,8-diazabicyclo[4.2.0]octa-1,3,5-triene
CID 118895784

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethyl-2-(3-methylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-[3-ethyl-2-(3-methylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene (CID 123745089) is 3-[3-ethyl-2-(3-methylphenyl)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-methylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-[3-ethyl-2-(3-methylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene is CCc1cccc(-c2ccc3c(c2)[nH]n3C)c1-c1cccc(C)c1.
What is the InChIKey of 3-[3-ethyl-2-(3-methylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is INTFYGNLAQLLBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2/c1-4-16-8-6-10-19(22(16)18-9-5-7-15(2)13-18)17-11-12-21-20(14-17)23-24(21)3/h5-14,23H,4H2,1-3H3.
What are the key properties of 3-[3-ethyl-2-(3-methylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene?
3-[3-ethyl-2-(3-methylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 314.43 g/mol, XLogP of 5.71, 3 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-methylphenyl)phenyl]-7-methyl-7,8-diazabicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 123745089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).