10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

C12H8BrFIN3O2 — CID 86693052

IUPAC10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESNC(=O)c1nc2n(c1I)CCOc1cc(F)c(Br)cc1-2
InChIInChI=1S/C12H8BrFIN3O2/c13-6-3-5-8(4-7(6)14)20-2-1-18-10(15)9(11(16)19)17-12(5)18/h3-4H,1-2H2,(H2,16,19)
InChIKeyIJHBFWRSOLNIHA-UHFFFAOYSA-N
MW452.02 g/mol
LogP2.55
Rot. Bonds1

About 10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide

10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 86693052) has the molecular formula C12H8BrFIN3O2 and a molecular weight of 452.02 g/mol. Its IUPAC name is 10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID86693052
Molecular FormulaC12H8BrFIN3O2
Molecular Weight452.02 g/mol
Exact Mass450.88
IUPAC Name10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESNC(=O)c1nc2n(c1I)CCOc1cc(F)c(Br)cc1-2
InChIInChI=1S/C12H8BrFIN3O2/c13-6-3-5-8(4-7(6)14)20-2-1-18-10(15)9(11(16)19)17-12(5)18/h3-4H,1-2H2,(H2,16,19)
InChIKeyIJHBFWRSOLNIHA-UHFFFAOYSA-N
XLogP2.55
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.02
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 86693052) is 10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is NC(=O)c1nc2n(c1I)CCOc1cc(F)c(Br)cc1-2.
What is the InChIKey of 10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is IJHBFWRSOLNIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFIN3O2/c13-6-3-5-8(4-7(6)14)20-2-1-18-10(15)9(11(16)19)17-12(5)18/h3-4H,1-2H2,(H2,16,19).
What are the key properties of 10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 452.02 g/mol, XLogP of 2.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 86693052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).