4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[2-chloro-5-(2-hydroxyethylamino)phenyl]phthalazin-1-one

C25H18BrClN4O3 — CID 69160651

IUPAC4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[2-chloro-5-(2-hydroxyethylamino)phenyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2cc(Br)cc(-c3cnco3)c2)nn1-c1cc(NCCO)ccc1Cl
InChIInChI=1S/C25H18BrClN4O3/c26-17-10-15(23-13-28-14-34-23)9-16(11-17)24-19-3-1-2-4-20(19)25(33)31(30-24)22-12-18(29-7-8-32)5-6-21(22)27/h1-6,9-14,29,32H,7-8H2
InChIKeyGLQCUSVWSSVBMI-UHFFFAOYSA-N
MW537.80 g/mol
LogP5.53
Rot. Bonds6

About 4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[2-chloro-5-(2-hydroxyethylamino)phenyl]phthalazin-1-one

4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[2-chloro-5-(2-hydroxyethylamino)phenyl]phthalazin-1-one (PubChem CID 69160651) has the molecular formula C25H18BrClN4O3 and a molecular weight of 537.80 g/mol. Its IUPAC name is 4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[2-chloro-5-(2-hydroxyethylamino)phenyl]phthalazin-1-one.

Molecular Properties

Compound Name4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[2-chloro-5-(2-hydroxyethylamino)phenyl]phthalazin-1-one
PubChem CID69160651
Molecular FormulaC25H18BrClN4O3
Molecular Weight537.80 g/mol
Exact Mass536.03
IUPAC Name4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[2-chloro-5-(2-hydroxyethylamino)phenyl]phthalazin-1-one
SMILESO=c1c2ccccc2c(-c2cc(Br)cc(-c3cnco3)c2)nn1-c1cc(NCCO)ccc1Cl
InChIInChI=1S/C25H18BrClN4O3/c26-17-10-15(23-13-28-14-34-23)9-16(11-17)24-19-3-1-2-4-20(19)25(33)31(30-24)22-12-18(29-7-8-32)5-6-21(22)27/h1-6,9-14,29,32H,7-8H2
InChIKeyGLQCUSVWSSVBMI-UHFFFAOYSA-N
XLogP5.53
TPSA93.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.80
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[2-chloro-5-(2-hydroxyethylamino)phenyl]phthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[2-chloro-5-(2-hydroxyethylamino)phenyl]phthalazin-1-one?
The IUPAC name of 4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[2-chloro-5-(2-hydroxyethylamino)phenyl]phthalazin-1-one (CID 69160651) is 4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[2-chloro-5-(2-hydroxyethylamino)phenyl]phthalazin-1-one.
What is the SMILES notation for 4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[2-chloro-5-(2-hydroxyethylamino)phenyl]phthalazin-1-one?
The canonical SMILES for 4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[2-chloro-5-(2-hydroxyethylamino)phenyl]phthalazin-1-one is O=c1c2ccccc2c(-c2cc(Br)cc(-c3cnco3)c2)nn1-c1cc(NCCO)ccc1Cl.
What is the InChIKey of 4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[2-chloro-5-(2-hydroxyethylamino)phenyl]phthalazin-1-one?
The InChIKey is GLQCUSVWSSVBMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrClN4O3/c26-17-10-15(23-13-28-14-34-23)9-16(11-17)24-19-3-1-2-4-20(19)25(33)31(30-24)22-12-18(29-7-8-32)5-6-21(22)27/h1-6,9-14,29,32H,7-8H2.
What are the key properties of 4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[2-chloro-5-(2-hydroxyethylamino)phenyl]phthalazin-1-one?
4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[2-chloro-5-(2-hydroxyethylamino)phenyl]phthalazin-1-one has a molecular weight of 537.80 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-5-(1,3-oxazol-5-yl)phenyl]-2-[2-chloro-5-(2-hydroxyethylamino)phenyl]phthalazin-1-one is sourced from PubChem (CID 69160651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).