6-(4-methyl-5,8-dihydronaphthalen-1-yl)-12-methylidenebenzo[c][2,6,1]benzodioxazocine

C25H21NO2 — CID 143411246

IUPAC6-(4-methyl-5,8-dihydronaphthalen-1-yl)-12-methylidenebenzo[c][2,6,1]benzodioxazocine
SMILESC=C1Oc2ccccc2N(c2ccc(C)c3c2CC=CC3)Oc2ccccc21
InChIInChI=1S/C25H21NO2/c1-17-15-16-22(21-11-4-3-9-19(17)21)26-23-12-6-8-14-25(23)27-18(2)20-10-5-7-13-24(20)28-26/h3-8,10,12-16H,2,9,11H2,1H3
InChIKeyGRLGMNSJHLVDDK-UHFFFAOYSA-N
MW367.45 g/mol
LogP6.15
Rot. Bonds1

About 6-(4-methyl-5,8-dihydronaphthalen-1-yl)-12-methylidenebenzo[c][2,6,1]benzodioxazocine

6-(4-methyl-5,8-dihydronaphthalen-1-yl)-12-methylidenebenzo[c][2,6,1]benzodioxazocine (PubChem CID 143411246) has the molecular formula C25H21NO2 and a molecular weight of 367.45 g/mol. Its IUPAC name is 6-(4-methyl-5,8-dihydronaphthalen-1-yl)-12-methylidenebenzo[c][2,6,1]benzodioxazocine.

Molecular Properties

Compound Name6-(4-methyl-5,8-dihydronaphthalen-1-yl)-12-methylidenebenzo[c][2,6,1]benzodioxazocine
PubChem CID143411246
Molecular FormulaC25H21NO2
Molecular Weight367.45 g/mol
Exact Mass367.16
IUPAC Name6-(4-methyl-5,8-dihydronaphthalen-1-yl)-12-methylidenebenzo[c][2,6,1]benzodioxazocine
SMILESC=C1Oc2ccccc2N(c2ccc(C)c3c2CC=CC3)Oc2ccccc21
InChIInChI=1S/C25H21NO2/c1-17-15-16-22(21-11-4-3-9-19(17)21)26-23-12-6-8-14-25(23)27-18(2)20-10-5-7-13-24(20)28-26/h3-8,10,12-16H,2,9,11H2,1H3
InChIKeyGRLGMNSJHLVDDK-UHFFFAOYSA-N
XLogP6.15
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.45
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(4-methyl-5,8-dihydronaphthalen-1-yl)-12-methylidenebenzo[c][2,6,1]benzodioxazocine?
The IUPAC name of 6-(4-methyl-5,8-dihydronaphthalen-1-yl)-12-methylidenebenzo[c][2,6,1]benzodioxazocine (CID 143411246) is 6-(4-methyl-5,8-dihydronaphthalen-1-yl)-12-methylidenebenzo[c][2,6,1]benzodioxazocine.
What is the SMILES notation for 6-(4-methyl-5,8-dihydronaphthalen-1-yl)-12-methylidenebenzo[c][2,6,1]benzodioxazocine?
The canonical SMILES for 6-(4-methyl-5,8-dihydronaphthalen-1-yl)-12-methylidenebenzo[c][2,6,1]benzodioxazocine is C=C1Oc2ccccc2N(c2ccc(C)c3c2CC=CC3)Oc2ccccc21.
What is the InChIKey of 6-(4-methyl-5,8-dihydronaphthalen-1-yl)-12-methylidenebenzo[c][2,6,1]benzodioxazocine?
The InChIKey is GRLGMNSJHLVDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21NO2/c1-17-15-16-22(21-11-4-3-9-19(17)21)26-23-12-6-8-14-25(23)27-18(2)20-10-5-7-13-24(20)28-26/h3-8,10,12-16H,2,9,11H2,1H3.
What are the key properties of 6-(4-methyl-5,8-dihydronaphthalen-1-yl)-12-methylidenebenzo[c][2,6,1]benzodioxazocine?
6-(4-methyl-5,8-dihydronaphthalen-1-yl)-12-methylidenebenzo[c][2,6,1]benzodioxazocine has a molecular weight of 367.45 g/mol, XLogP of 6.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methyl-5,8-dihydronaphthalen-1-yl)-12-methylidenebenzo[c][2,6,1]benzodioxazocine is sourced from PubChem (CID 143411246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).