10-bromo-9-fluoro-3-[hydroxy-(2-methylpyrazol-3-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylic acid

C17H14BrFN4O4 — CID 86693426

IUPAC10-bromo-9-fluoro-3-[hydroxy-(2-methylpyrazol-3-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylic acid
SMILESCn1nccc1C(O)c1c(C(=O)O)nc2n1CCOc1cc(F)c(Br)cc1-2
InChIInChI=1S/C17H14BrFN4O4/c1-22-11(2-3-20-22)15(24)14-13(17(25)26)21-16-8-6-9(18)10(19)7-12(8)27-5-4-23(14)16/h2-3,6-7,15,24H,4-5H2,1H3,(H,25,26)
InChIKeyPITAVSDCFWYLDS-UHFFFAOYSA-N
MW437.23 g/mol
LogP2.36
Rot. Bonds3

About 10-bromo-9-fluoro-3-[hydroxy-(2-methylpyrazol-3-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylic acid

10-bromo-9-fluoro-3-[hydroxy-(2-methylpyrazol-3-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylic acid (PubChem CID 86693426) has the molecular formula C17H14BrFN4O4 and a molecular weight of 437.23 g/mol. Its IUPAC name is 10-bromo-9-fluoro-3-[hydroxy-(2-methylpyrazol-3-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylic acid.

Molecular Properties

Compound Name10-bromo-9-fluoro-3-[hydroxy-(2-methylpyrazol-3-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylic acid
PubChem CID86693426
Molecular FormulaC17H14BrFN4O4
Molecular Weight437.23 g/mol
Exact Mass436.02
IUPAC Name10-bromo-9-fluoro-3-[hydroxy-(2-methylpyrazol-3-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylic acid
SMILESCn1nccc1C(O)c1c(C(=O)O)nc2n1CCOc1cc(F)c(Br)cc1-2
InChIInChI=1S/C17H14BrFN4O4/c1-22-11(2-3-20-22)15(24)14-13(17(25)26)21-16-8-6-9(18)10(19)7-12(8)27-5-4-23(14)16/h2-3,6-7,15,24H,4-5H2,1H3,(H,25,26)
InChIKeyPITAVSDCFWYLDS-UHFFFAOYSA-N
XLogP2.36
TPSA102.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.23
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 10-bromo-9-fluoro-3-[hydroxy-(2-methylpyrazol-3-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylic acid?
The IUPAC name of 10-bromo-9-fluoro-3-[hydroxy-(2-methylpyrazol-3-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylic acid (CID 86693426) is 10-bromo-9-fluoro-3-[hydroxy-(2-methylpyrazol-3-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylic acid.
What is the SMILES notation for 10-bromo-9-fluoro-3-[hydroxy-(2-methylpyrazol-3-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylic acid?
The canonical SMILES for 10-bromo-9-fluoro-3-[hydroxy-(2-methylpyrazol-3-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylic acid is Cn1nccc1C(O)c1c(C(=O)O)nc2n1CCOc1cc(F)c(Br)cc1-2.
What is the InChIKey of 10-bromo-9-fluoro-3-[hydroxy-(2-methylpyrazol-3-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylic acid?
The InChIKey is PITAVSDCFWYLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrFN4O4/c1-22-11(2-3-20-22)15(24)14-13(17(25)26)21-16-8-6-9(18)10(19)7-12(8)27-5-4-23(14)16/h2-3,6-7,15,24H,4-5H2,1H3,(H,25,26).
What are the key properties of 10-bromo-9-fluoro-3-[hydroxy-(2-methylpyrazol-3-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylic acid?
10-bromo-9-fluoro-3-[hydroxy-(2-methylpyrazol-3-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylic acid has a molecular weight of 437.23 g/mol, XLogP of 2.36, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-bromo-9-fluoro-3-[hydroxy-(2-methylpyrazol-3-yl)methyl]-5,6-dihydroimidazo[1,2-d][1,4]benzoxazepine-2-carboxylic acid is sourced from PubChem (CID 86693426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).