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

C16H12BrN3O2 — CID 122621781

IUPAC(13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]
SMILESBrc1ccc2nc3n(c2n1)[C@@]1(COC3)COc2ccccc21
InChIInChI=1S/C16H12BrN3O2/c17-13-6-5-11-15(19-13)20-14(18-11)7-21-8-16(20)9-22-12-4-2-1-3-10(12)16/h1-6H,7-9H2/t16-/m0/s1
InChIKeyOHCJJRNTBPDXOW-INIZCTEOSA-N
MW358.20 g/mol
LogP2.86
Rot. Bonds

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

(13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran] (PubChem CID 122621781) has the molecular formula C16H12BrN3O2 and a molecular weight of 358.20 g/mol. Its IUPAC name is (13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran].

Molecular Properties

Compound Name(13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]
PubChem CID122621781
Molecular FormulaC16H12BrN3O2
Molecular Weight358.20 g/mol
Exact Mass357.01
IUPAC Name(13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]
SMILESBrc1ccc2nc3n(c2n1)[C@@]1(COC3)COc2ccccc21
InChIInChI=1S/C16H12BrN3O2/c17-13-6-5-11-15(19-13)20-14(18-11)7-21-8-16(20)9-22-12-4-2-1-3-10(12)16/h1-6H,7-9H2/t16-/m0/s1
InChIKeyOHCJJRNTBPDXOW-INIZCTEOSA-N
XLogP2.86
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.20
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran] 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 (13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]?
The IUPAC name of (13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran] (CID 122621781) is (13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran].
What is the SMILES notation for (13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]?
The canonical SMILES for (13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran] is Brc1ccc2nc3n(c2n1)[C@@]1(COC3)COc2ccccc21.
What is the InChIKey of (13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]?
The InChIKey is OHCJJRNTBPDXOW-INIZCTEOSA-N. The full InChI is InChI=1S/C16H12BrN3O2/c17-13-6-5-11-15(19-13)20-14(18-11)7-21-8-16(20)9-22-12-4-2-1-3-10(12)16/h1-6H,7-9H2/t16-/m0/s1.
What are the key properties of (13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]?
(13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran] has a molecular weight of 358.20 g/mol, XLogP of 2.86, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran] is sourced from PubChem (CID 122621781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).