10-bromo-9-fluoro-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

C24H17Br2F2IN6O4 — CID 160528366

IUPAC10-bromo-9-fluoro-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
SMILESNC(=O)c1cn2c(n1)-c1cc(Br)c(F)cc1OCC2.NC(=O)c1nc2n(c1I)CCOc1cc(F)c(Br)cc1-2
InChIInChI=1S/C12H8BrFIN3O2.C12H9BrFN3O2/c13-6-3-5-8(4-7(6)14)20-2-1-18-10(15)9(11(16)19)17-12(5)18;13-7-3-6-10(4-8(7)14)19-2-1-17-5-9(11(15)18)16-12(6)17/h3-4H,1-2H2,(H2,16,19);3-5H,1-2H2,(H2,15,18)
InChIKeyQVEYLNYQVDALGN-UHFFFAOYSA-N
MW778.15 g/mol
LogP4.49
Rot. Bonds2

About 10-bromo-9-fluoro-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

10-bromo-9-fluoro-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 160528366) has the molecular formula C24H17Br2F2IN6O4 and a molecular weight of 778.15 g/mol. Its IUPAC name is 10-bromo-9-fluoro-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.

Molecular Properties

Compound Name10-bromo-9-fluoro-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 CID160528366
Molecular FormulaC24H17Br2F2IN6O4
Molecular Weight778.15 g/mol
Exact Mass775.87
IUPAC Name10-bromo-9-fluoro-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
SMILESNC(=O)c1cn2c(n1)-c1cc(Br)c(F)cc1OCC2.NC(=O)c1nc2n(c1I)CCOc1cc(F)c(Br)cc1-2
InChIInChI=1S/C12H8BrFIN3O2.C12H9BrFN3O2/c13-6-3-5-8(4-7(6)14)20-2-1-18-10(15)9(11(16)19)17-12(5)18;13-7-3-6-10(4-8(7)14)19-2-1-17-5-9(11(15)18)16-12(6)17/h3-4H,1-2H2,(H2,16,19);3-5H,1-2H2,(H2,15,18)
InChIKeyQVEYLNYQVDALGN-UHFFFAOYSA-N
XLogP4.49
TPSA140.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500778.15
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 10-bromo-9-fluoro-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 with MolForge

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Related Compounds

10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylic acid
CID 86693165
10-bromo-9-fluoro-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;10-bromo-9-fluoro-3-(2-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 159583572
10-bromo-3-iodo-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 86693191
10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;3-ethynyloxolan-3-ol;9-fluoro-10-[2-(3-hydroxyoxolan-3-yl)ethynyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 158445387
3-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 141378448
10-ethynyl-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 123427289
10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;dichloropalladium;9-fluoro-10-(3-hydroxy-3-methylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide;2-methylbut-3-yn-2-ol;bis(triphenylphosphane)
CID 157318410
10-bromo-9-fluoro-3-[hydroxy-(2-methylpyrazol-3-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylic acid
CID 86693426
9-fluoro-10-(4-methoxy-3,3-dimethylbut-1-ynyl)-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 71715283
10-[4-(azetidin-1-yl)-3-hydroxy-3-methyl-4-oxobut-1-ynyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
CID 71715105
10-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylic acid
CID 71743273
methyl 10-bromo-3-[(3,5-difluorophenyl)-hydroxymethyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate
CID 86693429

Frequently Asked Questions

What is the IUPAC name of 10-bromo-9-fluoro-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?
The IUPAC name of 10-bromo-9-fluoro-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 (CID 160528366) is 10-bromo-9-fluoro-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.
What is the SMILES notation for 10-bromo-9-fluoro-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?
The canonical SMILES for 10-bromo-9-fluoro-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 is NC(=O)c1cn2c(n1)-c1cc(Br)c(F)cc1OCC2.NC(=O)c1nc2n(c1I)CCOc1cc(F)c(Br)cc1-2.
What is the InChIKey of 10-bromo-9-fluoro-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?
The InChIKey is QVEYLNYQVDALGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFIN3O2.C12H9BrFN3O2/c13-6-3-5-8(4-7(6)14)20-2-1-18-10(15)9(11(16)19)17-12(5)18;13-7-3-6-10(4-8(7)14)19-2-1-17-5-9(11(15)18)16-12(6)17/h3-4H,1-2H2,(H2,16,19);3-5H,1-2H2,(H2,15,18).
What are the key properties of 10-bromo-9-fluoro-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?
10-bromo-9-fluoro-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 778.15 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-9-fluoro-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 is sourced from PubChem (CID 160528366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).