4-[2-(2-methylphenyl)ethyl]-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline

C21H22N2O — CID 46950167

IUPAC4-[2-(2-methylphenyl)ethyl]-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline
SMILESCc1ccccc1CCN1CCOc2nc3ccccc3cc2C1
InChIInChI=1S/C21H22N2O/c1-16-6-2-3-7-17(16)10-11-23-12-13-24-21-19(15-23)14-18-8-4-5-9-20(18)22-21/h2-9,14H,10-13,15H2,1H3
InChIKeyDUPARCKIQOGAMG-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.98
Rot. Bonds3

About 4-[2-(2-methylphenyl)ethyl]-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline

4-[2-(2-methylphenyl)ethyl]-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline (PubChem CID 46950167) has the molecular formula C21H22N2O and a molecular weight of 318.42 g/mol. Its IUPAC name is 4-[2-(2-methylphenyl)ethyl]-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline.

Molecular Properties

Compound Name4-[2-(2-methylphenyl)ethyl]-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline
PubChem CID46950167
Molecular FormulaC21H22N2O
Molecular Weight318.42 g/mol
Exact Mass318.17
IUPAC Name4-[2-(2-methylphenyl)ethyl]-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline
SMILESCc1ccccc1CCN1CCOc2nc3ccccc3cc2C1
InChIInChI=1S/C21H22N2O/c1-16-6-2-3-7-17(16)10-11-23-12-13-24-21-19(15-23)14-18-8-4-5-9-20(18)22-21/h2-9,14H,10-13,15H2,1H3
InChIKeyDUPARCKIQOGAMG-UHFFFAOYSA-N
XLogP3.98
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methylphenyl)ethyl]-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline?
The IUPAC name of 4-[2-(2-methylphenyl)ethyl]-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline (CID 46950167) is 4-[2-(2-methylphenyl)ethyl]-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline.
What is the SMILES notation for 4-[2-(2-methylphenyl)ethyl]-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline?
The canonical SMILES for 4-[2-(2-methylphenyl)ethyl]-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline is Cc1ccccc1CCN1CCOc2nc3ccccc3cc2C1.
What is the InChIKey of 4-[2-(2-methylphenyl)ethyl]-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline?
The InChIKey is DUPARCKIQOGAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O/c1-16-6-2-3-7-17(16)10-11-23-12-13-24-21-19(15-23)14-18-8-4-5-9-20(18)22-21/h2-9,14H,10-13,15H2,1H3.
What are the key properties of 4-[2-(2-methylphenyl)ethyl]-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline?
4-[2-(2-methylphenyl)ethyl]-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline has a molecular weight of 318.42 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-methylphenyl)ethyl]-3,5-dihydro-2H-[1,4]oxazepino[7,6-b]quinoline is sourced from PubChem (CID 46950167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).