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

C12H9BrFN3O2 — CID 141378448

IUPAC3-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESNC(=O)c1nc2n(c1Br)CCOc1cc(F)ccc1-2
InChIInChI=1S/C12H9BrFN3O2/c13-10-9(11(15)18)16-12-7-2-1-6(14)5-8(7)19-4-3-17(10)12/h1-2,5H,3-4H2,(H2,15,18)
InChIKeyTYLIKCOMISVCGY-UHFFFAOYSA-N
MW326.13 g/mol
LogP1.94
Rot. Bonds1

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

3-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (PubChem CID 141378448) has the molecular formula C12H9BrFN3O2 and a molecular weight of 326.13 g/mol. Its IUPAC name is 3-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.

Molecular Properties

Compound Name3-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
PubChem CID141378448
Molecular FormulaC12H9BrFN3O2
Molecular Weight326.13 g/mol
Exact Mass324.99
IUPAC Name3-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESNC(=O)c1nc2n(c1Br)CCOc1cc(F)ccc1-2
InChIInChI=1S/C12H9BrFN3O2/c13-10-9(11(15)18)16-12-7-2-1-6(14)5-8(7)19-4-3-17(10)12/h1-2,5H,3-4H2,(H2,15,18)
InChIKeyTYLIKCOMISVCGY-UHFFFAOYSA-N
XLogP1.94
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.13
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The IUPAC name of 3-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide (CID 141378448) is 3-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide.
What is the SMILES notation for 3-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The canonical SMILES for 3-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is NC(=O)c1nc2n(c1Br)CCOc1cc(F)ccc1-2.
What is the InChIKey of 3-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is TYLIKCOMISVCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O2/c13-10-9(11(15)18)16-12-7-2-1-6(14)5-8(7)19-4-3-17(10)12/h1-2,5H,3-4H2,(H2,15,18).
What are the key properties of 3-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
3-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide has a molecular weight of 326.13 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 141378448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).