2-[6-bromo-4-(3-methoxycyclobutyl)oxy-1-oxophthalazin-2-yl]acetic acid

C15H15BrN2O5 — CID 162731983

IUPAC2-[6-bromo-4-(3-methoxycyclobutyl)oxy-1-oxophthalazin-2-yl]acetic acid
SMILESCOC1CC(Oc2nn(CC(=O)O)c(=O)c3ccc(Br)cc23)C1
InChIInChI=1S/C15H15BrN2O5/c1-22-9-5-10(6-9)23-14-12-4-8(16)2-3-11(12)15(21)18(17-14)7-13(19)20/h2-4,9-10H,5-7H2,1H3,(H,19,20)
InChIKeyQXXBYWUKWNNFNB-UHFFFAOYSA-N
MW383.20 g/mol
LogP1.80
Rot. Bonds5

About 2-[6-bromo-4-(3-methoxycyclobutyl)oxy-1-oxophthalazin-2-yl]acetic acid

2-[6-bromo-4-(3-methoxycyclobutyl)oxy-1-oxophthalazin-2-yl]acetic acid (PubChem CID 162731983) has the molecular formula C15H15BrN2O5 and a molecular weight of 383.20 g/mol. Its IUPAC name is 2-[6-bromo-4-(3-methoxycyclobutyl)oxy-1-oxophthalazin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[6-bromo-4-(3-methoxycyclobutyl)oxy-1-oxophthalazin-2-yl]acetic acid
PubChem CID162731983
Molecular FormulaC15H15BrN2O5
Molecular Weight383.20 g/mol
Exact Mass382.02
IUPAC Name2-[6-bromo-4-(3-methoxycyclobutyl)oxy-1-oxophthalazin-2-yl]acetic acid
SMILESCOC1CC(Oc2nn(CC(=O)O)c(=O)c3ccc(Br)cc23)C1
InChIInChI=1S/C15H15BrN2O5/c1-22-9-5-10(6-9)23-14-12-4-8(16)2-3-11(12)15(21)18(17-14)7-13(19)20/h2-4,9-10H,5-7H2,1H3,(H,19,20)
InChIKeyQXXBYWUKWNNFNB-UHFFFAOYSA-N
XLogP1.80
TPSA90.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(6-bromo-4-cyclopropyloxy-1-oxophthalazin-2-yl)-N-(3-hydroxycyclobutyl)acetamide
CID 169151563
sodium 2-[6-bromo-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]oxy-1-oxophthalazin-2-yl]acetate
CID 162731814
2-[6-bromo-4-[3-methoxy-3-(trifluoromethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-(5-fluoropyrimidin-2-yl)acetamide
CID 169151511
methyl 2-[6-bromo-4-[(1R,2S)-2-fluorocyclopropyl]-1-oxophthalazin-2-yl]acetate
CID 170368741
2-[6-bromo-4-[3-(2,2-difluoroethyl)cyclobutyl]oxy-1-oxophthalazin-2-yl]-N-([1,2,4]triazolo[1,5-a]pyridin-2-yl)acetamide
CID 169151587
6-bromo-4-[(1S,2R)-2-fluorocyclopropyl]oxy-2-[(4-methoxyphenyl)methyl]phthalazin-1-one
CID 176739497
2-(6-bromo-1-oxo-4-spiro[2.3]hexan-5-yloxyphthalazin-2-yl)-N-(5-cyanopyrimidin-2-yl)acetamide
CID 169151515
methyl 2-(6-bromo-4-formyl-1-oxophthalazin-2-yl)acetate
CID 162731918
2-(4-ethoxy-1-oxophthalazin-2-yl)acetic acid
CID 6497083
ethyl 2-[6-bromo-1-oxo-4-(3,3,3-trifluoroprop-1-en-2-yl)phthalazin-2-yl]acetate
CID 162732013
2-(6-bromo-1-oxo-4-propan-2-ylphthalazin-2-yl)-N-(3-methoxy-3-methylcyclobutyl)acetamide
CID 166874409
2-[7-bromo-4-oxo-3-(2-oxobutyl)phthalazin-1-yl]acetaldehyde
CID 170368674

Frequently Asked Questions

What is the IUPAC name of 2-[6-bromo-4-(3-methoxycyclobutyl)oxy-1-oxophthalazin-2-yl]acetic acid?
The IUPAC name of 2-[6-bromo-4-(3-methoxycyclobutyl)oxy-1-oxophthalazin-2-yl]acetic acid (CID 162731983) is 2-[6-bromo-4-(3-methoxycyclobutyl)oxy-1-oxophthalazin-2-yl]acetic acid.
What is the SMILES notation for 2-[6-bromo-4-(3-methoxycyclobutyl)oxy-1-oxophthalazin-2-yl]acetic acid?
The canonical SMILES for 2-[6-bromo-4-(3-methoxycyclobutyl)oxy-1-oxophthalazin-2-yl]acetic acid is COC1CC(Oc2nn(CC(=O)O)c(=O)c3ccc(Br)cc23)C1.
What is the InChIKey of 2-[6-bromo-4-(3-methoxycyclobutyl)oxy-1-oxophthalazin-2-yl]acetic acid?
The InChIKey is QXXBYWUKWNNFNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O5/c1-22-9-5-10(6-9)23-14-12-4-8(16)2-3-11(12)15(21)18(17-14)7-13(19)20/h2-4,9-10H,5-7H2,1H3,(H,19,20).
What are the key properties of 2-[6-bromo-4-(3-methoxycyclobutyl)oxy-1-oxophthalazin-2-yl]acetic acid?
2-[6-bromo-4-(3-methoxycyclobutyl)oxy-1-oxophthalazin-2-yl]acetic acid has a molecular weight of 383.20 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-bromo-4-(3-methoxycyclobutyl)oxy-1-oxophthalazin-2-yl]acetic acid is sourced from PubChem (CID 162731983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).