1-[[4-(4-methylphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione

C22H20N2O2 — CID 46946014

IUPAC1-[[4-(4-methylphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione
SMILESCc1ccc(-c2ccc(Cn3ccc4c3C(=O)NCCC4=O)cc2)cc1
InChIInChI=1S/C22H20N2O2/c1-15-2-6-17(7-3-15)18-8-4-16(5-9-18)14-24-13-11-19-20(25)10-12-23-22(26)21(19)24/h2-9,11,13H,10,12,14H2,1H3,(H,23,26)
InChIKeyDQWBQIDXKGHXFO-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.83
Rot. Bonds3

About 1-[[4-(4-methylphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione

1-[[4-(4-methylphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione (PubChem CID 46946014) has the molecular formula C22H20N2O2 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-[[4-(4-methylphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione.

Molecular Properties

Compound Name1-[[4-(4-methylphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione
PubChem CID46946014
Molecular FormulaC22H20N2O2
Molecular Weight344.41 g/mol
Exact Mass344.15
IUPAC Name1-[[4-(4-methylphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione
SMILESCc1ccc(-c2ccc(Cn3ccc4c3C(=O)NCCC4=O)cc2)cc1
InChIInChI=1S/C22H20N2O2/c1-15-2-6-17(7-3-15)18-8-4-16(5-9-18)14-24-13-11-19-20(25)10-12-23-22(26)21(19)24/h2-9,11,13H,10,12,14H2,1H3,(H,23,26)
InChIKeyDQWBQIDXKGHXFO-UHFFFAOYSA-N
XLogP3.83
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-methylphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione?
The IUPAC name of 1-[[4-(4-methylphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione (CID 46946014) is 1-[[4-(4-methylphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione.
What is the SMILES notation for 1-[[4-(4-methylphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione?
The canonical SMILES for 1-[[4-(4-methylphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione is Cc1ccc(-c2ccc(Cn3ccc4c3C(=O)NCCC4=O)cc2)cc1.
What is the InChIKey of 1-[[4-(4-methylphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione?
The InChIKey is DQWBQIDXKGHXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O2/c1-15-2-6-17(7-3-15)18-8-4-16(5-9-18)14-24-13-11-19-20(25)10-12-23-22(26)21(19)24/h2-9,11,13H,10,12,14H2,1H3,(H,23,26).
What are the key properties of 1-[[4-(4-methylphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione?
1-[[4-(4-methylphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione has a molecular weight of 344.41 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-methylphenyl)phenyl]methyl]-6,7-dihydro-5H-pyrrolo[2,3-c]azepine-4,8-dione is sourced from PubChem (CID 46946014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).