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

C17H14BrN3O2 — CID 122622017

IUPAC4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,4'-2,3-dihydrochromene]
SMILESBrc1ccc2nc3n(c2n1)C1(CCOc2ccccc21)COC3
InChIInChI=1S/C17H14BrN3O2/c18-14-6-5-12-16(20-14)21-15(19-12)9-22-10-17(21)7-8-23-13-4-2-1-3-11(13)17/h1-6H,7-10H2
InChIKeyCCRRTJATNZQARH-UHFFFAOYSA-N
MW372.22 g/mol
LogP3.25
Rot. Bonds

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

4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,4'-2,3-dihydrochromene] (PubChem CID 122622017) has the molecular formula C17H14BrN3O2 and a molecular weight of 372.22 g/mol. Its IUPAC name is 4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,4'-2,3-dihydrochromene].

Molecular Properties

Compound Name4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,4'-2,3-dihydrochromene]
PubChem CID122622017
Molecular FormulaC17H14BrN3O2
Molecular Weight372.22 g/mol
Exact Mass371.03
IUPAC Name4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,4'-2,3-dihydrochromene]
SMILESBrc1ccc2nc3n(c2n1)C1(CCOc2ccccc21)COC3
InChIInChI=1S/C17H14BrN3O2/c18-14-6-5-12-16(20-14)21-15(19-12)9-22-10-17(21)7-8-23-13-4-2-1-3-11(13)17/h1-6H,7-10H2
InChIKeyCCRRTJATNZQARH-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,4'-2,3-dihydrochromene]?
The IUPAC name of 4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,4'-2,3-dihydrochromene] (CID 122622017) is 4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,4'-2,3-dihydrochromene].
What is the SMILES notation for 4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,4'-2,3-dihydrochromene]?
The canonical SMILES for 4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,4'-2,3-dihydrochromene] is Brc1ccc2nc3n(c2n1)C1(CCOc2ccccc21)COC3.
What is the InChIKey of 4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,4'-2,3-dihydrochromene]?
The InChIKey is CCRRTJATNZQARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrN3O2/c18-14-6-5-12-16(20-14)21-15(19-12)9-22-10-17(21)7-8-23-13-4-2-1-3-11(13)17/h1-6H,7-10H2.
What are the key properties of 4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,4'-2,3-dihydrochromene]?
4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,4'-2,3-dihydrochromene] has a molecular weight of 372.22 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,4'-2,3-dihydrochromene] is sourced from PubChem (CID 122622017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).