8-(4-bromophenyl)-3-methyl-5-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene

C22H18BrN3O — CID 139221262

IUPAC8-(4-bromophenyl)-3-methyl-5-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene
SMILESCc1nn(-c2ccccc2)c2nc(-c3ccc(Br)cc3)c3c(c12)CCOC3
InChIInChI=1S/C22H18BrN3O/c1-14-20-18-11-12-27-13-19(18)21(15-7-9-16(23)10-8-15)24-22(20)26(25-14)17-5-3-2-4-6-17/h2-10H,11-13H2,1H3
InChIKeyQNKHFQQTRYCXFO-UHFFFAOYSA-N
MW420.31 g/mol
LogP5.23
Rot. Bonds2

About 8-(4-bromophenyl)-3-methyl-5-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene

8-(4-bromophenyl)-3-methyl-5-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene (PubChem CID 139221262) has the molecular formula C22H18BrN3O and a molecular weight of 420.31 g/mol. Its IUPAC name is 8-(4-bromophenyl)-3-methyl-5-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene.

Molecular Properties

Compound Name8-(4-bromophenyl)-3-methyl-5-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene
PubChem CID139221262
Molecular FormulaC22H18BrN3O
Molecular Weight420.31 g/mol
Exact Mass419.06
IUPAC Name8-(4-bromophenyl)-3-methyl-5-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene
SMILESCc1nn(-c2ccccc2)c2nc(-c3ccc(Br)cc3)c3c(c12)CCOC3
InChIInChI=1S/C22H18BrN3O/c1-14-20-18-11-12-27-13-19(18)21(15-7-9-16(23)10-8-15)24-22(20)26(25-14)17-5-3-2-4-6-17/h2-10H,11-13H2,1H3
InChIKeyQNKHFQQTRYCXFO-UHFFFAOYSA-N
XLogP5.23
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.31
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-(4-bromophenyl)-3-methyl-5-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-(4-bromophenyl)-3-methyl-5-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene?
The IUPAC name of 8-(4-bromophenyl)-3-methyl-5-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene (CID 139221262) is 8-(4-bromophenyl)-3-methyl-5-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene.
What is the SMILES notation for 8-(4-bromophenyl)-3-methyl-5-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene?
The canonical SMILES for 8-(4-bromophenyl)-3-methyl-5-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene is Cc1nn(-c2ccccc2)c2nc(-c3ccc(Br)cc3)c3c(c12)CCOC3.
What is the InChIKey of 8-(4-bromophenyl)-3-methyl-5-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene?
The InChIKey is QNKHFQQTRYCXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrN3O/c1-14-20-18-11-12-27-13-19(18)21(15-7-9-16(23)10-8-15)24-22(20)26(25-14)17-5-3-2-4-6-17/h2-10H,11-13H2,1H3.
What are the key properties of 8-(4-bromophenyl)-3-methyl-5-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene?
8-(4-bromophenyl)-3-methyl-5-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene has a molecular weight of 420.31 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-bromophenyl)-3-methyl-5-phenyl-11-oxa-4,5,7-triazatricyclo[7.4.0.02,6]trideca-1(9),2(6),3,7-tetraene is sourced from PubChem (CID 139221262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).