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]-1-ol

C17H14BrN3O2 — CID 122621915

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]-1-ol
SMILESOC1CC2(COCc3nc4ccc(Br)nc4n32)c2ccccc21
InChIInChI=1S/C17H14BrN3O2/c18-14-6-5-12-16(20-14)21-15(19-12)8-23-9-17(21)7-13(22)10-3-1-2-4-11(10)17/h1-6,13,22H,7-9H2
InChIKeyQKJWEQIFWBFQPG-UHFFFAOYSA-N
MW372.22 g/mol
LogP2.90
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]-1-ol

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]-1-ol (PubChem CID 122621915) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 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]-1-ol.

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]-1-ol
PubChem CID122621915
Molecular FormulaC17H14BrN3O2
Molecular Weight372.22 g/mol
Exact Mass371.03
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]-1-ol
SMILESOC1CC2(COCc3nc4ccc(Br)nc4n32)c2ccccc21
InChIInChI=1S/C17H14BrN3O2/c18-14-6-5-12-16(20-14)21-15(19-12)8-23-9-17(21)7-13(22)10-3-1-2-4-11(10)17/h1-6,13,22H,7-9H2
InChIKeyQKJWEQIFWBFQPG-UHFFFAOYSA-N
XLogP2.90
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-1-ol 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]-1-ol?
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]-1-ol (CID 122621915) 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]-1-ol.
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]-1-ol?
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]-1-ol is OC1CC2(COCc3nc4ccc(Br)nc4n32)c2ccccc21.
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]-1-ol?
The InChIKey is QKJWEQIFWBFQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2/c18-14-6-5-12-16(20-14)21-15(19-12)8-23-9-17(21)7-13(22)10-3-1-2-4-11(10)17/h1-6,13,22H,7-9H2.
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]-1-ol?
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]-1-ol has a molecular weight of 372.22 g/mol, XLogP of 2.90, 0 rotatable bonds, 1 hydrogen bond donors, and 5 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]-1-ol is sourced from PubChem (CID 122621915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).