5-methyl-2-(2-methylphenyl)-4-oxa-2-azatricyclo[9.4.0.03,7]pentadeca-1(15),3(7),5,11,13-pentaene

C21H21NO — CID 59573739

IUPAC5-methyl-2-(2-methylphenyl)-4-oxa-2-azatricyclo[9.4.0.03,7]pentadeca-1(15),3(7),5,11,13-pentaene
SMILESCc1cc2c(o1)N(c1ccccc1C)c1ccccc1CCC2
InChIInChI=1S/C21H21NO/c1-15-8-3-5-12-19(15)22-20-13-6-4-9-17(20)10-7-11-18-14-16(2)23-21(18)22/h3-6,8-9,12-14H,7,10-11H2,1-2H3
InChIKeyUOQLARWSPXANSP-UHFFFAOYSA-N
MW303.41 g/mol
LogP5.85
Rot. Bonds1

About 5-methyl-2-(2-methylphenyl)-4-oxa-2-azatricyclo[9.4.0.03,7]pentadeca-1(15),3(7),5,11,13-pentaene

5-methyl-2-(2-methylphenyl)-4-oxa-2-azatricyclo[9.4.0.03,7]pentadeca-1(15),3(7),5,11,13-pentaene (PubChem CID 59573739) has the molecular formula C21H21NO and a molecular weight of 303.41 g/mol. Its IUPAC name is 5-methyl-2-(2-methylphenyl)-4-oxa-2-azatricyclo[9.4.0.03,7]pentadeca-1(15),3(7),5,11,13-pentaene.

Molecular Properties

Compound Name5-methyl-2-(2-methylphenyl)-4-oxa-2-azatricyclo[9.4.0.03,7]pentadeca-1(15),3(7),5,11,13-pentaene
PubChem CID59573739
Molecular FormulaC21H21NO
Molecular Weight303.41 g/mol
Exact Mass303.16
IUPAC Name5-methyl-2-(2-methylphenyl)-4-oxa-2-azatricyclo[9.4.0.03,7]pentadeca-1(15),3(7),5,11,13-pentaene
SMILESCc1cc2c(o1)N(c1ccccc1C)c1ccccc1CCC2
InChIInChI=1S/C21H21NO/c1-15-8-3-5-12-19(15)22-20-13-6-4-9-17(20)10-7-11-18-14-16(2)23-21(18)22/h3-6,8-9,12-14H,7,10-11H2,1-2H3
InChIKeyUOQLARWSPXANSP-UHFFFAOYSA-N
XLogP5.85
TPSA16.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.41
LogP ≤ 55.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(2-methylphenyl)-4-oxa-2-azatricyclo[9.4.0.03,7]pentadeca-1(15),3(7),5,11,13-pentaene?
The IUPAC name of 5-methyl-2-(2-methylphenyl)-4-oxa-2-azatricyclo[9.4.0.03,7]pentadeca-1(15),3(7),5,11,13-pentaene (CID 59573739) is 5-methyl-2-(2-methylphenyl)-4-oxa-2-azatricyclo[9.4.0.03,7]pentadeca-1(15),3(7),5,11,13-pentaene.
What is the SMILES notation for 5-methyl-2-(2-methylphenyl)-4-oxa-2-azatricyclo[9.4.0.03,7]pentadeca-1(15),3(7),5,11,13-pentaene?
The canonical SMILES for 5-methyl-2-(2-methylphenyl)-4-oxa-2-azatricyclo[9.4.0.03,7]pentadeca-1(15),3(7),5,11,13-pentaene is Cc1cc2c(o1)N(c1ccccc1C)c1ccccc1CCC2.
What is the InChIKey of 5-methyl-2-(2-methylphenyl)-4-oxa-2-azatricyclo[9.4.0.03,7]pentadeca-1(15),3(7),5,11,13-pentaene?
The InChIKey is UOQLARWSPXANSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO/c1-15-8-3-5-12-19(15)22-20-13-6-4-9-17(20)10-7-11-18-14-16(2)23-21(18)22/h3-6,8-9,12-14H,7,10-11H2,1-2H3.
What are the key properties of 5-methyl-2-(2-methylphenyl)-4-oxa-2-azatricyclo[9.4.0.03,7]pentadeca-1(15),3(7),5,11,13-pentaene?
5-methyl-2-(2-methylphenyl)-4-oxa-2-azatricyclo[9.4.0.03,7]pentadeca-1(15),3(7),5,11,13-pentaene has a molecular weight of 303.41 g/mol, XLogP of 5.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(2-methylphenyl)-4-oxa-2-azatricyclo[9.4.0.03,7]pentadeca-1(15),3(7),5,11,13-pentaene is sourced from PubChem (CID 59573739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).