4'-bromospiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]

C17H14BrN3O — CID 122622353

IUPAC4'-bromospiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]
SMILESBrc1ccc2nc3n(c2n1)C1(CCc2ccccc21)COC3
InChIInChI=1S/C17H14BrN3O/c18-14-6-5-13-16(20-14)21-15(19-13)9-22-10-17(21)8-7-11-3-1-2-4-12(11)17/h1-6H,7-10H2
InChIKeyJTTYVFQPASHKDK-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.41
Rot. Bonds

About 4'-bromospiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]

4'-bromospiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene] (PubChem CID 122622353) has the molecular formula C17H14BrN3O and a molecular weight of 356.22 g/mol. Its IUPAC name is 4'-bromospiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene].

Molecular Properties

Compound Name4'-bromospiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]
PubChem CID122622353
Molecular FormulaC17H14BrN3O
Molecular Weight356.22 g/mol
Exact Mass355.03
IUPAC Name4'-bromospiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]
SMILESBrc1ccc2nc3n(c2n1)C1(CCc2ccccc21)COC3
InChIInChI=1S/C17H14BrN3O/c18-14-6-5-13-16(20-14)21-15(19-13)9-22-10-17(21)8-7-11-3-1-2-4-12(11)17/h1-6H,7-10H2
InChIKeyJTTYVFQPASHKDK-UHFFFAOYSA-N
XLogP3.41
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 4'-bromospiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4'-bromospiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]?
The IUPAC name of 4'-bromospiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene] (CID 122622353) is 4'-bromospiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene].
What is the SMILES notation for 4'-bromospiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]?
The canonical SMILES for 4'-bromospiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene] is Brc1ccc2nc3n(c2n1)C1(CCc2ccccc21)COC3.
What is the InChIKey of 4'-bromospiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]?
The InChIKey is JTTYVFQPASHKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O/c18-14-6-5-13-16(20-14)21-15(19-13)9-22-10-17(21)8-7-11-3-1-2-4-12(11)17/h1-6H,7-10H2.
What are the key properties of 4'-bromospiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]?
4'-bromospiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene] has a molecular weight of 356.22 g/mol, XLogP of 3.41, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-bromospiro[1,2-dihydroindene-3,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene] is sourced from PubChem (CID 122622353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).