methyl 10-bromo-3-[(3,5-difluorophenyl)-hydroxymethyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate

C20H14BrF3N2O4 — CID 86693429

IUPACmethyl 10-bromo-3-[(3,5-difluorophenyl)-hydroxymethyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate
SMILESCOC(=O)c1nc2n(c1C(O)c1cc(F)cc(F)c1)CCOc1cc(F)c(Br)cc1-2
InChIInChI=1S/C20H14BrF3N2O4/c1-29-20(28)16-17(18(27)9-4-10(22)6-11(23)5-9)26-2-3-30-15-8-14(24)13(21)7-12(15)19(26)25-16/h4-8,18,27H,2-3H2,1H3
InChIKeyJHYGPRZIZYMBMK-UHFFFAOYSA-N
MW483.24 g/mol
LogP3.99
Rot. Bonds3

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

methyl 10-bromo-3-[(3,5-difluorophenyl)-hydroxymethyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate (PubChem CID 86693429) has the molecular formula C20H14BrF3N2O4 and a molecular weight of 483.24 g/mol. Its IUPAC name is methyl 10-bromo-3-[(3,5-difluorophenyl)-hydroxymethyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate.

Molecular Properties

Compound Namemethyl 10-bromo-3-[(3,5-difluorophenyl)-hydroxymethyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate
PubChem CID86693429
Molecular FormulaC20H14BrF3N2O4
Molecular Weight483.24 g/mol
Exact Mass482.01
IUPAC Namemethyl 10-bromo-3-[(3,5-difluorophenyl)-hydroxymethyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate
SMILESCOC(=O)c1nc2n(c1C(O)c1cc(F)cc(F)c1)CCOc1cc(F)c(Br)cc1-2
InChIInChI=1S/C20H14BrF3N2O4/c1-29-20(28)16-17(18(27)9-4-10(22)6-11(23)5-9)26-2-3-30-15-8-14(24)13(21)7-12(15)19(26)25-16/h4-8,18,27H,2-3H2,1H3
InChIKeyJHYGPRZIZYMBMK-UHFFFAOYSA-N
XLogP3.99
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.24
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 10-bromo-3-[(3,5-difluorophenyl)-hydroxymethyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate?
The IUPAC name of methyl 10-bromo-3-[(3,5-difluorophenyl)-hydroxymethyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate (CID 86693429) is methyl 10-bromo-3-[(3,5-difluorophenyl)-hydroxymethyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate.
What is the SMILES notation for methyl 10-bromo-3-[(3,5-difluorophenyl)-hydroxymethyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate?
The canonical SMILES for methyl 10-bromo-3-[(3,5-difluorophenyl)-hydroxymethyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate is COC(=O)c1nc2n(c1C(O)c1cc(F)cc(F)c1)CCOc1cc(F)c(Br)cc1-2.
What is the InChIKey of methyl 10-bromo-3-[(3,5-difluorophenyl)-hydroxymethyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate?
The InChIKey is JHYGPRZIZYMBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF3N2O4/c1-29-20(28)16-17(18(27)9-4-10(22)6-11(23)5-9)26-2-3-30-15-8-14(24)13(21)7-12(15)19(26)25-16/h4-8,18,27H,2-3H2,1H3.
What are the key properties of methyl 10-bromo-3-[(3,5-difluorophenyl)-hydroxymethyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate?
methyl 10-bromo-3-[(3,5-difluorophenyl)-hydroxymethyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate has a molecular weight of 483.24 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 10-bromo-3-[(3,5-difluorophenyl)-hydroxymethyl]-9-fluoro-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylate is sourced from PubChem (CID 86693429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).