10-bromo-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

C12H9BrIN3O2 — CID 86693191

IUPAC10-bromo-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESNC(=O)c1nc2n(c1I)CCOc1ccc(Br)cc1-2
InChIInChI=1S/C12H9BrIN3O2/c13-6-1-2-8-7(5-6)12-16-9(11(15)18)10(14)17(12)3-4-19-8/h1-2,5H,3-4H2,(H2,15,18)
InChIKeyPTEOGNOCWWNOID-UHFFFAOYSA-N
MW434.03 g/mol
LogP2.41
Rot. Bonds1

About 10-bromo-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

10-bromo-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 86693191) has the molecular formula C12H9BrIN3O2 and a molecular weight of 434.03 g/mol. Its IUPAC name is 10-bromo-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name10-bromo-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID86693191
Molecular FormulaC12H9BrIN3O2
Molecular Weight434.03 g/mol
Exact Mass432.89
IUPAC Name10-bromo-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESNC(=O)c1nc2n(c1I)CCOc1ccc(Br)cc1-2
InChIInChI=1S/C12H9BrIN3O2/c13-6-1-2-8-7(5-6)12-16-9(11(15)18)10(14)17(12)3-4-19-8/h1-2,5H,3-4H2,(H2,15,18)
InChIKeyPTEOGNOCWWNOID-UHFFFAOYSA-N
XLogP2.41
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.03
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 10-bromo-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide 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 10-bromo-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 10-bromo-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 86693191) is 10-bromo-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 10-bromo-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 10-bromo-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is NC(=O)c1nc2n(c1I)CCOc1ccc(Br)cc1-2.
What is the InChIKey of 10-bromo-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is PTEOGNOCWWNOID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrIN3O2/c13-6-1-2-8-7(5-6)12-16-9(11(15)18)10(14)17(12)3-4-19-8/h1-2,5H,3-4H2,(H2,15,18).
What are the key properties of 10-bromo-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
10-bromo-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 434.03 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 86693191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).