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

C12H9BrFN3O2 — CID 86693051

IUPAC10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESNC(=O)c1cn2c(n1)-c1cc(Br)c(F)cc1OCC2
InChIInChI=1S/C12H9BrFN3O2/c13-7-3-6-10(4-8(7)14)19-2-1-17-5-9(11(15)18)16-12(6)17/h3-5H,1-2H2,(H2,15,18)
InChIKeyARJLVRVMHICBCD-UHFFFAOYSA-N
MW326.13 g/mol
LogP1.94
Rot. Bonds1

About 10-bromo-9-fluoro-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 (PubChem CID 86693051) has the molecular formula C12H9BrFN3O2 and a molecular weight of 326.13 g/mol. Its IUPAC name is 10-bromo-9-fluoro-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
PubChem CID86693051
Molecular FormulaC12H9BrFN3O2
Molecular Weight326.13 g/mol
Exact Mass324.99
IUPAC Name10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide
SMILESNC(=O)c1cn2c(n1)-c1cc(Br)c(F)cc1OCC2
InChIInChI=1S/C12H9BrFN3O2/c13-7-3-6-10(4-8(7)14)19-2-1-17-5-9(11(15)18)16-12(6)17/h3-5H,1-2H2,(H2,15,18)
InChIKeyARJLVRVMHICBCD-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 10-bromo-9-fluoro-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 (CID 86693051) is 10-bromo-9-fluoro-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?
The canonical SMILES for 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is NC(=O)c1cn2c(n1)-c1cc(Br)c(F)cc1OCC2.
What is the InChIKey of 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide?
The InChIKey is ARJLVRVMHICBCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN3O2/c13-7-3-6-10(4-8(7)14)19-2-1-17-5-9(11(15)18)16-12(6)17/h3-5H,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-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 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxamide is sourced from PubChem (CID 86693051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).