12-bromo-3-(2-methylphenyl)-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

C17H15BrN2O — CID 122629793

IUPAC12-bromo-3-(2-methylphenyl)-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCc1ccccc1C1COCc2nc3ccc(Br)cn3c21
InChIInChI=1S/C17H15BrN2O/c1-11-4-2-3-5-13(11)14-9-21-10-15-17(14)20-8-12(18)6-7-16(20)19-15/h2-8,14H,9-10H2,1H3
InChIKeyMZOFEYFFJDENSP-UHFFFAOYSA-N
MW343.22 g/mol
LogP4.07
Rot. Bonds1

About 12-bromo-3-(2-methylphenyl)-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene

12-bromo-3-(2-methylphenyl)-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (PubChem CID 122629793) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is 12-bromo-3-(2-methylphenyl)-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.

Molecular Properties

Compound Name12-bromo-3-(2-methylphenyl)-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
PubChem CID122629793
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name12-bromo-3-(2-methylphenyl)-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
SMILESCc1ccccc1C1COCc2nc3ccc(Br)cn3c21
InChIInChI=1S/C17H15BrN2O/c1-11-4-2-3-5-13(11)14-9-21-10-15-17(14)20-8-12(18)6-7-16(20)19-15/h2-8,14H,9-10H2,1H3
InChIKeyMZOFEYFFJDENSP-UHFFFAOYSA-N
XLogP4.07
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 12-bromo-3-(2-methylphenyl)-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The IUPAC name of 12-bromo-3-(2-methylphenyl)-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene (CID 122629793) is 12-bromo-3-(2-methylphenyl)-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene.
What is the SMILES notation for 12-bromo-3-(2-methylphenyl)-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The canonical SMILES for 12-bromo-3-(2-methylphenyl)-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is Cc1ccccc1C1COCc2nc3ccc(Br)cn3c21.
What is the InChIKey of 12-bromo-3-(2-methylphenyl)-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
The InChIKey is MZOFEYFFJDENSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c1-11-4-2-3-5-13(11)14-9-21-10-15-17(14)20-8-12(18)6-7-16(20)19-15/h2-8,14H,9-10H2,1H3.
What are the key properties of 12-bromo-3-(2-methylphenyl)-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene?
12-bromo-3-(2-methylphenyl)-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene has a molecular weight of 343.22 g/mol, XLogP of 4.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12-bromo-3-(2-methylphenyl)-5-oxa-1,8-diazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene is sourced from PubChem (CID 122629793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).