4-[[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]methyl]-2H-phthalazin-1-one

C19H17N3O5 — CID 29020436

IUPAC4-[[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]methyl]-2H-phthalazin-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2NCc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H17N3O5/c1-25-14-8-7-12-15(16(14)26-2)19(24)27-18(12)20-9-13-10-5-3-4-6-11(10)17(23)22-21-13/h3-8,18,20H,9H2,1-2H3,(H,22,23)/t18-/m1/s1
InChIKeyZVXUEVUWMJTANM-GOSISDBHSA-N
MW367.36 g/mol
LogP1.90
Rot. Bonds5

About 4-[[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]methyl]-2H-phthalazin-1-one

4-[[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]methyl]-2H-phthalazin-1-one (PubChem CID 29020436) has the molecular formula C19H17N3O5 and a molecular weight of 367.36 g/mol. Its IUPAC name is 4-[[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]methyl]-2H-phthalazin-1-one
PubChem CID29020436
Molecular FormulaC19H17N3O5
Molecular Weight367.36 g/mol
Exact Mass367.12
IUPAC Name4-[[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]methyl]-2H-phthalazin-1-one
SMILESCOc1ccc2c(c1OC)C(=O)O[C@H]2NCc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C19H17N3O5/c1-25-14-8-7-12-15(16(14)26-2)19(24)27-18(12)20-9-13-10-5-3-4-6-11(10)17(23)22-21-13/h3-8,18,20H,9H2,1-2H3,(H,22,23)/t18-/m1/s1
InChIKeyZVXUEVUWMJTANM-GOSISDBHSA-N
XLogP1.90
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-[[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]methyl]-2H-phthalazin-1-one with MolForge

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Related Compounds

(3R)-3-(furan-2-ylmethylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 7657839
3-anilino-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2849172
3-(butylamino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 4763424
(3S)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one
CID 7657834
(3R)-6,7-dimethoxy-3-[2-(4-methoxyphenyl)ethylamino]-3H-2-benzofuran-1-one
CID 7657836
3-(4-ethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3627460
3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3807565
(3R)-3-(2,6-dimethylanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 949985
2-(2-methoxyphenyl)-N-[(4-oxo-3H-phthalazin-1-yl)methyl]acetamide
CID 110734356
3-(4-ethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 2863991
3-(3,4-dimethoxyanilino)-6,7-dimethoxy-3H-2-benzofuran-1-one
CID 3771406
(3R)-6,7-dimethoxy-3-[2-(2-methylphenyl)hydrazinyl]-3H-2-benzofuran-1-one
CID 909136

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]methyl]-2H-phthalazin-1-one (CID 29020436) is 4-[[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]methyl]-2H-phthalazin-1-one is COc1ccc2c(c1OC)C(=O)O[C@H]2NCc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-[[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]methyl]-2H-phthalazin-1-one?
The InChIKey is ZVXUEVUWMJTANM-GOSISDBHSA-N. The full InChI is InChI=1S/C19H17N3O5/c1-25-14-8-7-12-15(16(14)26-2)19(24)27-18(12)20-9-13-10-5-3-4-6-11(10)17(23)22-21-13/h3-8,18,20H,9H2,1-2H3,(H,22,23)/t18-/m1/s1.
What are the key properties of 4-[[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]methyl]-2H-phthalazin-1-one?
4-[[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]methyl]-2H-phthalazin-1-one has a molecular weight of 367.36 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1R)-4,5-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]amino]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 29020436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).