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

C17H15ClFN3O2 — CID 143675774

IUPAC4-chloro-6-[[3-(1-fluoroethoxy)phenyl]methylamino]-2H-phthalazin-1-one
SMILESCC(F)Oc1cccc(CNc2ccc3c(=O)[nH]nc(Cl)c3c2)c1
InChIInChI=1S/C17H15ClFN3O2/c1-10(19)24-13-4-2-3-11(7-13)9-20-12-5-6-14-15(8-12)16(18)21-22-17(14)23/h2-8,10,20H,9H2,1H3,(H,22,23)
InChIKeyWICSMSBLBGNKAQ-UHFFFAOYSA-N
MW347.78 g/mol
LogP3.88
Rot. Bonds5

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

4-chloro-6-[[3-(1-fluoroethoxy)phenyl]methylamino]-2H-phthalazin-1-one (PubChem CID 143675774) has the molecular formula C17H15ClFN3O2 and a molecular weight of 347.78 g/mol. Its IUPAC name is 4-chloro-6-[[3-(1-fluoroethoxy)phenyl]methylamino]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-chloro-6-[[3-(1-fluoroethoxy)phenyl]methylamino]-2H-phthalazin-1-one
PubChem CID143675774
Molecular FormulaC17H15ClFN3O2
Molecular Weight347.78 g/mol
Exact Mass347.08
IUPAC Name4-chloro-6-[[3-(1-fluoroethoxy)phenyl]methylamino]-2H-phthalazin-1-one
SMILESCC(F)Oc1cccc(CNc2ccc3c(=O)[nH]nc(Cl)c3c2)c1
InChIInChI=1S/C17H15ClFN3O2/c1-10(19)24-13-4-2-3-11(7-13)9-20-12-5-6-14-15(8-12)16(18)21-22-17(14)23/h2-8,10,20H,9H2,1H3,(H,22,23)
InChIKeyWICSMSBLBGNKAQ-UHFFFAOYSA-N
XLogP3.88
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 53.88
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-(1-fluoroethoxy)phenyl]methylamino]-2H-phthalazin-1-one?
The IUPAC name of 4-chloro-6-[[3-(1-fluoroethoxy)phenyl]methylamino]-2H-phthalazin-1-one (CID 143675774) is 4-chloro-6-[[3-(1-fluoroethoxy)phenyl]methylamino]-2H-phthalazin-1-one.
What is the SMILES notation for 4-chloro-6-[[3-(1-fluoroethoxy)phenyl]methylamino]-2H-phthalazin-1-one?
The canonical SMILES for 4-chloro-6-[[3-(1-fluoroethoxy)phenyl]methylamino]-2H-phthalazin-1-one is CC(F)Oc1cccc(CNc2ccc3c(=O)[nH]nc(Cl)c3c2)c1.
What is the InChIKey of 4-chloro-6-[[3-(1-fluoroethoxy)phenyl]methylamino]-2H-phthalazin-1-one?
The InChIKey is WICSMSBLBGNKAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O2/c1-10(19)24-13-4-2-3-11(7-13)9-20-12-5-6-14-15(8-12)16(18)21-22-17(14)23/h2-8,10,20H,9H2,1H3,(H,22,23).
What are the key properties of 4-chloro-6-[[3-(1-fluoroethoxy)phenyl]methylamino]-2H-phthalazin-1-one?
4-chloro-6-[[3-(1-fluoroethoxy)phenyl]methylamino]-2H-phthalazin-1-one has a molecular weight of 347.78 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[[3-(1-fluoroethoxy)phenyl]methylamino]-2H-phthalazin-1-one is sourced from PubChem (CID 143675774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).