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

C17H14BrN3O2 — CID 122622389

IUPAC4'-bromospiro[1,3-dihydroisochromene-4,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]
SMILESBrc1ccc2nc3n(c2n1)C1(COCc2ccccc21)COC3
InChIInChI=1S/C17H14BrN3O2/c18-14-6-5-13-16(20-14)21-15(19-13)8-23-10-17(21)9-22-7-11-3-1-2-4-12(11)17/h1-6H,7-10H2
InChIKeyJYJMCTDIEXRIFU-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.00
Rot. Bonds

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

4'-bromospiro[1,3-dihydroisochromene-4,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene] (PubChem CID 122622389) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 g/mol. Its IUPAC name is 4'-bromospiro[1,3-dihydroisochromene-4,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene].

Molecular Properties

Compound Name4'-bromospiro[1,3-dihydroisochromene-4,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]
PubChem CID122622389
Molecular FormulaC17H14BrN3O2
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC Name4'-bromospiro[1,3-dihydroisochromene-4,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]
SMILESBrc1ccc2nc3n(c2n1)C1(COCc2ccccc21)COC3
InChIInChI=1S/C17H14BrN3O2/c18-14-6-5-13-16(20-14)21-15(19-13)8-23-10-17(21)9-22-7-11-3-1-2-4-12(11)17/h1-6H,7-10H2
InChIKeyJYJMCTDIEXRIFU-UHFFFAOYSA-N
XLogP3.00
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.22
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4'-bromospiro[1,3-dihydroisochromene-4,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]?
The IUPAC name of 4'-bromospiro[1,3-dihydroisochromene-4,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene] (CID 122622389) is 4'-bromospiro[1,3-dihydroisochromene-4,13'-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[1,3-dihydroisochromene-4,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]?
The canonical SMILES for 4'-bromospiro[1,3-dihydroisochromene-4,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene] is Brc1ccc2nc3n(c2n1)C1(COCc2ccccc21)COC3.
What is the InChIKey of 4'-bromospiro[1,3-dihydroisochromene-4,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]?
The InChIKey is JYJMCTDIEXRIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2/c18-14-6-5-13-16(20-14)21-15(19-13)8-23-10-17(21)9-22-7-11-3-1-2-4-12(11)17/h1-6H,7-10H2.
What are the key properties of 4'-bromospiro[1,3-dihydroisochromene-4,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene]?
4'-bromospiro[1,3-dihydroisochromene-4,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene] has a molecular weight of 372.22 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-bromospiro[1,3-dihydroisochromene-4,13'-11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene] is sourced from PubChem (CID 122622389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).