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

C13H10BrFN2O3 — CID 86693131

IUPACmethyl 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate
SMILESCOC(=O)c1cn2c(n1)-c1cc(Br)c(F)cc1OCC2
InChIInChI=1S/C13H10BrFN2O3/c1-19-13(18)10-6-17-2-3-20-11-5-9(15)8(14)4-7(11)12(17)16-10/h4-6H,2-3H2,1H3
InChIKeyRRJYMSOGQDTYQW-UHFFFAOYSA-N
MW341.14 g/mol
LogP2.63
Rot. Bonds1

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

methyl 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate (PubChem CID 86693131) has the molecular formula C13H10BrFN2O3 and a molecular weight of 341.14 g/mol. Its IUPAC name is methyl 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate
PubChem CID86693131
Molecular FormulaC13H10BrFN2O3
Molecular Weight341.14 g/mol
Exact Mass339.99
IUPAC Namemethyl 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate
SMILESCOC(=O)c1cn2c(n1)-c1cc(Br)c(F)cc1OCC2
InChIInChI=1S/C13H10BrFN2O3/c1-19-13(18)10-6-17-2-3-20-11-5-9(15)8(14)4-7(11)12(17)16-10/h4-6H,2-3H2,1H3
InChIKeyRRJYMSOGQDTYQW-UHFFFAOYSA-N
XLogP2.63
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.14
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate?
The IUPAC name of methyl 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate (CID 86693131) is methyl 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate.
What is the SMILES notation for methyl 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate?
The canonical SMILES for methyl 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate is COC(=O)c1cn2c(n1)-c1cc(Br)c(F)cc1OCC2.
What is the InChIKey of methyl 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate?
The InChIKey is RRJYMSOGQDTYQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN2O3/c1-19-13(18)10-6-17-2-3-20-11-5-9(15)8(14)4-7(11)12(17)16-10/h4-6H,2-3H2,1H3.
What are the key properties of methyl 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate?
methyl 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate has a molecular weight of 341.14 g/mol, XLogP of 2.63, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-bromo-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate is sourced from PubChem (CID 86693131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).