2-(6-bromo-4-cyclopropyloxy-1-oxophthalazin-2-yl)-N-(3-hydroxycyclobutyl)acetamide

C17H18BrN3O4 — CID 169151563

IUPAC2-(6-bromo-4-cyclopropyloxy-1-oxophthalazin-2-yl)-N-(3-hydroxycyclobutyl)acetamide
SMILESO=C(Cn1nc(OC2CC2)c2cc(Br)ccc2c1=O)NC1CC(O)C1
InChIInChI=1S/C17H18BrN3O4/c18-9-1-4-13-14(5-9)16(25-12-2-3-12)20-21(17(13)24)8-15(23)19-10-6-11(22)7-10/h1,4-5,10-12,22H,2-3,6-8H2,(H,19,23)
InChIKeyJGCKPHDEEDIMKO-UHFFFAOYSA-N
MW408.25 g/mol
LogP1.34
Rot. Bonds5

About 2-(6-bromo-4-cyclopropyloxy-1-oxophthalazin-2-yl)-N-(3-hydroxycyclobutyl)acetamide

2-(6-bromo-4-cyclopropyloxy-1-oxophthalazin-2-yl)-N-(3-hydroxycyclobutyl)acetamide (PubChem CID 169151563) has the molecular formula C17H18BrN3O4 and a molecular weight of 408.25 g/mol. Its IUPAC name is 2-(6-bromo-4-cyclopropyloxy-1-oxophthalazin-2-yl)-N-(3-hydroxycyclobutyl)acetamide.

Molecular Properties

Compound Name2-(6-bromo-4-cyclopropyloxy-1-oxophthalazin-2-yl)-N-(3-hydroxycyclobutyl)acetamide
PubChem CID169151563
Molecular FormulaC17H18BrN3O4
Molecular Weight408.25 g/mol
Exact Mass407.05
IUPAC Name2-(6-bromo-4-cyclopropyloxy-1-oxophthalazin-2-yl)-N-(3-hydroxycyclobutyl)acetamide
SMILESO=C(Cn1nc(OC2CC2)c2cc(Br)ccc2c1=O)NC1CC(O)C1
InChIInChI=1S/C17H18BrN3O4/c18-9-1-4-13-14(5-9)16(25-12-2-3-12)20-21(17(13)24)8-15(23)19-10-6-11(22)7-10/h1,4-5,10-12,22H,2-3,6-8H2,(H,19,23)
InChIKeyJGCKPHDEEDIMKO-UHFFFAOYSA-N
XLogP1.34
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.25
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4-cyclopropyloxy-1-oxophthalazin-2-yl)-N-(3-hydroxycyclobutyl)acetamide?
The IUPAC name of 2-(6-bromo-4-cyclopropyloxy-1-oxophthalazin-2-yl)-N-(3-hydroxycyclobutyl)acetamide (CID 169151563) is 2-(6-bromo-4-cyclopropyloxy-1-oxophthalazin-2-yl)-N-(3-hydroxycyclobutyl)acetamide.
What is the SMILES notation for 2-(6-bromo-4-cyclopropyloxy-1-oxophthalazin-2-yl)-N-(3-hydroxycyclobutyl)acetamide?
The canonical SMILES for 2-(6-bromo-4-cyclopropyloxy-1-oxophthalazin-2-yl)-N-(3-hydroxycyclobutyl)acetamide is O=C(Cn1nc(OC2CC2)c2cc(Br)ccc2c1=O)NC1CC(O)C1.
What is the InChIKey of 2-(6-bromo-4-cyclopropyloxy-1-oxophthalazin-2-yl)-N-(3-hydroxycyclobutyl)acetamide?
The InChIKey is JGCKPHDEEDIMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O4/c18-9-1-4-13-14(5-9)16(25-12-2-3-12)20-21(17(13)24)8-15(23)19-10-6-11(22)7-10/h1,4-5,10-12,22H,2-3,6-8H2,(H,19,23).
What are the key properties of 2-(6-bromo-4-cyclopropyloxy-1-oxophthalazin-2-yl)-N-(3-hydroxycyclobutyl)acetamide?
2-(6-bromo-4-cyclopropyloxy-1-oxophthalazin-2-yl)-N-(3-hydroxycyclobutyl)acetamide has a molecular weight of 408.25 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4-cyclopropyloxy-1-oxophthalazin-2-yl)-N-(3-hydroxycyclobutyl)acetamide is sourced from PubChem (CID 169151563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).