methyl 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylate

C14H11BrFN3O4 — CID 86693166

IUPACmethyl 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylate
SMILESCOC(=O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(Br)cc1-2
InChIInChI=1S/C14H11BrFN3O4/c1-22-14(21)11-10(12(17)20)18-13-6-4-7(15)8(16)5-9(6)23-3-2-19(11)13/h4-5H,2-3H2,1H3,(H2,17,20)
InChIKeyJPAZITZFMXTOSK-UHFFFAOYSA-N
MW384.16 g/mol
LogP1.73
Rot. Bonds2

About methyl 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylate

methyl 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylate (PubChem CID 86693166) has the molecular formula C14H11BrFN3O4 and a molecular weight of 384.16 g/mol. Its IUPAC name is methyl 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylate.

Molecular Properties

Compound Namemethyl 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylate
PubChem CID86693166
Molecular FormulaC14H11BrFN3O4
Molecular Weight384.16 g/mol
Exact Mass382.99
IUPAC Namemethyl 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylate
SMILESCOC(=O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(Br)cc1-2
InChIInChI=1S/C14H11BrFN3O4/c1-22-14(21)11-10(12(17)20)18-13-6-4-7(15)8(16)5-9(6)23-3-2-19(11)13/h4-5H,2-3H2,1H3,(H2,17,20)
InChIKeyJPAZITZFMXTOSK-UHFFFAOYSA-N
XLogP1.73
TPSA96.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.16
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylate?
The IUPAC name of methyl 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylate (CID 86693166) is methyl 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylate.
What is the SMILES notation for methyl 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylate?
The canonical SMILES for methyl 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylate is COC(=O)c1c(C(N)=O)nc2n1CCOc1cc(F)c(Br)cc1-2.
What is the InChIKey of methyl 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylate?
The InChIKey is JPAZITZFMXTOSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrFN3O4/c1-22-14(21)11-10(12(17)20)18-13-6-4-7(15)8(16)5-9(6)23-3-2-19(11)13/h4-5H,2-3H2,1H3,(H2,17,20).
What are the key properties of methyl 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylate?
methyl 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylate has a molecular weight of 384.16 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-bromo-2-carbamoyl-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-3-carboxylate is sourced from PubChem (CID 86693166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).