4-chloro-6-[(5-methyl-2-phenylfuran-3-yl)methylamino]-2H-phthalazin-1-one

C20H16ClN3O2 — CID 24948726

IUPAC4-chloro-6-[(5-methyl-2-phenylfuran-3-yl)methylamino]-2H-phthalazin-1-one
SMILESCc1cc(CNc2ccc3c(=O)[nH]nc(Cl)c3c2)c(-c2ccccc2)o1
InChIInChI=1S/C20H16ClN3O2/c1-12-9-14(18(26-12)13-5-3-2-4-6-13)11-22-15-7-8-16-17(10-15)19(21)23-24-20(16)25/h2-10,22H,11H2,1H3,(H,24,25)
InChIKeyWJVJZXMSRWEGNP-UHFFFAOYSA-N
MW365.82 g/mol
LogP4.76
Rot. Bonds4

About 4-chloro-6-[(5-methyl-2-phenylfuran-3-yl)methylamino]-2H-phthalazin-1-one

4-chloro-6-[(5-methyl-2-phenylfuran-3-yl)methylamino]-2H-phthalazin-1-one (PubChem CID 24948726) has the molecular formula C20H16ClN3O2 and a molecular weight of 365.82 g/mol. Its IUPAC name is 4-chloro-6-[(5-methyl-2-phenylfuran-3-yl)methylamino]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-chloro-6-[(5-methyl-2-phenylfuran-3-yl)methylamino]-2H-phthalazin-1-one
PubChem CID24948726
Molecular FormulaC20H16ClN3O2
Molecular Weight365.82 g/mol
Exact Mass365.09
IUPAC Name4-chloro-6-[(5-methyl-2-phenylfuran-3-yl)methylamino]-2H-phthalazin-1-one
SMILESCc1cc(CNc2ccc3c(=O)[nH]nc(Cl)c3c2)c(-c2ccccc2)o1
InChIInChI=1S/C20H16ClN3O2/c1-12-9-14(18(26-12)13-5-3-2-4-6-13)11-22-15-7-8-16-17(10-15)19(21)23-24-20(16)25/h2-10,22H,11H2,1H3,(H,24,25)
InChIKeyWJVJZXMSRWEGNP-UHFFFAOYSA-N
XLogP4.76
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-[(5-methyl-2-phenylfuran-3-yl)methylamino]-2H-phthalazin-1-one?
The IUPAC name of 4-chloro-6-[(5-methyl-2-phenylfuran-3-yl)methylamino]-2H-phthalazin-1-one (CID 24948726) is 4-chloro-6-[(5-methyl-2-phenylfuran-3-yl)methylamino]-2H-phthalazin-1-one.
What is the SMILES notation for 4-chloro-6-[(5-methyl-2-phenylfuran-3-yl)methylamino]-2H-phthalazin-1-one?
The canonical SMILES for 4-chloro-6-[(5-methyl-2-phenylfuran-3-yl)methylamino]-2H-phthalazin-1-one is Cc1cc(CNc2ccc3c(=O)[nH]nc(Cl)c3c2)c(-c2ccccc2)o1.
What is the InChIKey of 4-chloro-6-[(5-methyl-2-phenylfuran-3-yl)methylamino]-2H-phthalazin-1-one?
The InChIKey is WJVJZXMSRWEGNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O2/c1-12-9-14(18(26-12)13-5-3-2-4-6-13)11-22-15-7-8-16-17(10-15)19(21)23-24-20(16)25/h2-10,22H,11H2,1H3,(H,24,25).
What are the key properties of 4-chloro-6-[(5-methyl-2-phenylfuran-3-yl)methylamino]-2H-phthalazin-1-one?
4-chloro-6-[(5-methyl-2-phenylfuran-3-yl)methylamino]-2H-phthalazin-1-one has a molecular weight of 365.82 g/mol, XLogP of 4.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-[(5-methyl-2-phenylfuran-3-yl)methylamino]-2H-phthalazin-1-one is sourced from PubChem (CID 24948726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).