4-chloro-6-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-2H-phthalazin-1-one

C17H13ClFN3O3 — CID 24946160

IUPAC4-chloro-6-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cl)c2cc(NCc3cc(F)cc4c3OCOC4)ccc12
InChIInChI=1S/C17H13ClFN3O3/c18-16-14-5-12(1-2-13(14)17(23)22-21-16)20-6-9-3-11(19)4-10-7-24-8-25-15(9)10/h1-5,20H,6-8H2,(H,22,23)
InChIKeyBTYWCQYPVWADIT-UHFFFAOYSA-N
MW361.76 g/mol
LogP3.19
Rot. Bonds3

About 4-chloro-6-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-2H-phthalazin-1-one

4-chloro-6-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-2H-phthalazin-1-one (PubChem CID 24946160) has the molecular formula C17H13ClFN3O3 and a molecular weight of 361.76 g/mol. Its IUPAC name is 4-chloro-6-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-chloro-6-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-2H-phthalazin-1-one
PubChem CID24946160
Molecular FormulaC17H13ClFN3O3
Molecular Weight361.76 g/mol
Exact Mass361.06
IUPAC Name4-chloro-6-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cl)c2cc(NCc3cc(F)cc4c3OCOC4)ccc12
InChIInChI=1S/C17H13ClFN3O3/c18-16-14-5-12(1-2-13(14)17(23)22-21-16)20-6-9-3-11(19)4-10-7-24-8-25-15(9)10/h1-5,20H,6-8H2,(H,22,23)
InChIKeyBTYWCQYPVWADIT-UHFFFAOYSA-N
XLogP3.19
TPSA76.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.76
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-chloro-6-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-2H-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-chloro-6-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-2H-phthalazin-1-one?
The IUPAC name of 4-chloro-6-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-2H-phthalazin-1-one (CID 24946160) is 4-chloro-6-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-2H-phthalazin-1-one.
What is the SMILES notation for 4-chloro-6-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-2H-phthalazin-1-one?
The canonical SMILES for 4-chloro-6-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-2H-phthalazin-1-one is O=c1[nH]nc(Cl)c2cc(NCc3cc(F)cc4c3OCOC4)ccc12.
What is the InChIKey of 4-chloro-6-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-2H-phthalazin-1-one?
The InChIKey is BTYWCQYPVWADIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClFN3O3/c18-16-14-5-12(1-2-13(14)17(23)22-21-16)20-6-9-3-11(19)4-10-7-24-8-25-15(9)10/h1-5,20H,6-8H2,(H,22,23).
What are the key properties of 4-chloro-6-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-2H-phthalazin-1-one?
4-chloro-6-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-2H-phthalazin-1-one has a molecular weight of 361.76 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylamino]-2H-phthalazin-1-one is sourced from PubChem (CID 24946160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).