N-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide

C21H18N4O4 — CID 9463204

IUPACN-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCOc1cccc2cc(/C(C)=N\NC(=O)c3nn(C)c(=O)c4ccccc34)oc12
InChIInChI=1S/C21H18N4O4/c1-12(17-11-13-7-6-10-16(28-3)19(13)29-17)22-23-20(26)18-14-8-4-5-9-15(14)21(27)25(2)24-18/h4-11H,1-3H3,(H,23,26)/b22-12-
InChIKeyLFTSBIGAZCDGEW-UUYOSTAYSA-N
MW390.40 g/mol
LogP2.84
Rot. Bonds4

About N-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide

N-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 9463204) has the molecular formula C21H18N4O4 and a molecular weight of 390.40 g/mol. Its IUPAC name is N-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID9463204
Molecular FormulaC21H18N4O4
Molecular Weight390.40 g/mol
Exact Mass390.13
IUPAC NameN-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCOc1cccc2cc(/C(C)=N\NC(=O)c3nn(C)c(=O)c4ccccc34)oc12
InChIInChI=1S/C21H18N4O4/c1-12(17-11-13-7-6-10-16(28-3)19(13)29-17)22-23-20(26)18-14-8-4-5-9-15(14)21(27)25(2)24-18/h4-11H,1-3H3,(H,23,26)/b22-12-
InChIKeyLFTSBIGAZCDGEW-UUYOSTAYSA-N
XLogP2.84
TPSA98.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.40
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-1-benzo[e][1]benzofuran-2-ylethylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9463234
N-[1-(7-methoxy-1-benzofuran-2-yl)ethylidene]hydroxylamine
CID 1489109
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4848632
N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 6218648
N-[2-(2-methoxyphenyl)ethyl]-3-methyl-4-oxophthalazine-1-carboxamide
CID 31526897
N'-(1-benzofuran-2-carbonyl)-3-methyl-4-oxophthalazine-1-carbohydrazide
CID 2674870
N-(benzhydrylideneamino)-3-methyl-4-oxophthalazine-1-carboxamide
CID 9095305
N-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 7478751
N-[(4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4848627
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 8980009
2-(2-cyanophenoxy)-N-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]acetamide
CID 9467525
3-butyl-N-[(Z)-1-(2-methoxy-5-methylphenyl)ethylideneamino]-4-oxophthalazine-1-carboxamide
CID 9232844

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide (CID 9463204) is N-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide is COc1cccc2cc(/C(C)=N\NC(=O)c3nn(C)c(=O)c4ccccc34)oc12.
What is the InChIKey of N-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is LFTSBIGAZCDGEW-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H18N4O4/c1-12(17-11-13-7-6-10-16(28-3)19(13)29-17)22-23-20(26)18-14-8-4-5-9-15(14)21(27)25(2)24-18/h4-11H,1-3H3,(H,23,26)/b22-12-.
What are the key properties of N-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 390.40 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(7-methoxy-1-benzofuran-2-yl)ethylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 9463204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).