4-chloro-6-[[3-(furan-2-yl)phenyl]methylamino]-2H-phthalazin-1-one

C19H14ClN3O2 — CID 24945976

IUPAC4-chloro-6-[[3-(furan-2-yl)phenyl]methylamino]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cl)c2cc(NCc3cccc(-c4ccco4)c3)ccc12
InChIInChI=1S/C19H14ClN3O2/c20-18-16-10-14(6-7-15(16)19(24)23-22-18)21-11-12-3-1-4-13(9-12)17-5-2-8-25-17/h1-10,21H,11H2,(H,23,24)
InChIKeyYUUBESKPUWATFL-UHFFFAOYSA-N
MW351.79 g/mol
LogP4.45
Rot. Bonds4

About 4-chloro-6-[[3-(furan-2-yl)phenyl]methylamino]-2H-phthalazin-1-one

4-chloro-6-[[3-(furan-2-yl)phenyl]methylamino]-2H-phthalazin-1-one (PubChem CID 24945976) has the molecular formula C19H14ClN3O2 and a molecular weight of 351.79 g/mol. Its IUPAC name is 4-chloro-6-[[3-(furan-2-yl)phenyl]methylamino]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-chloro-6-[[3-(furan-2-yl)phenyl]methylamino]-2H-phthalazin-1-one
PubChem CID24945976
Molecular FormulaC19H14ClN3O2
Molecular Weight351.79 g/mol
Exact Mass351.08
IUPAC Name4-chloro-6-[[3-(furan-2-yl)phenyl]methylamino]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(Cl)c2cc(NCc3cccc(-c4ccco4)c3)ccc12
InChIInChI=1S/C19H14ClN3O2/c20-18-16-10-14(6-7-15(16)19(24)23-22-18)21-11-12-3-1-4-13(9-12)17-5-2-8-25-17/h1-10,21H,11H2,(H,23,24)
InChIKeyYUUBESKPUWATFL-UHFFFAOYSA-N
XLogP4.45
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[[3-(furan-2-yl)phenyl]methylamino]-2H-phthalazin-1-one?
The IUPAC name of 4-chloro-6-[[3-(furan-2-yl)phenyl]methylamino]-2H-phthalazin-1-one (CID 24945976) is 4-chloro-6-[[3-(furan-2-yl)phenyl]methylamino]-2H-phthalazin-1-one.
What is the SMILES notation for 4-chloro-6-[[3-(furan-2-yl)phenyl]methylamino]-2H-phthalazin-1-one?
The canonical SMILES for 4-chloro-6-[[3-(furan-2-yl)phenyl]methylamino]-2H-phthalazin-1-one is O=c1[nH]nc(Cl)c2cc(NCc3cccc(-c4ccco4)c3)ccc12.
What is the InChIKey of 4-chloro-6-[[3-(furan-2-yl)phenyl]methylamino]-2H-phthalazin-1-one?
The InChIKey is YUUBESKPUWATFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O2/c20-18-16-10-14(6-7-15(16)19(24)23-22-18)21-11-12-3-1-4-13(9-12)17-5-2-8-25-17/h1-10,21H,11H2,(H,23,24).
What are the key properties of 4-chloro-6-[[3-(furan-2-yl)phenyl]methylamino]-2H-phthalazin-1-one?
4-chloro-6-[[3-(furan-2-yl)phenyl]methylamino]-2H-phthalazin-1-one has a molecular weight of 351.79 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[[3-(furan-2-yl)phenyl]methylamino]-2H-phthalazin-1-one is sourced from PubChem (CID 24945976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).