N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide

C18H15FN4O3 — CID 8980009

IUPACN-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)c2nn(C)c(=O)c3ccccc23)cc1F
InChIInChI=1S/C18H15FN4O3/c1-23-18(25)13-6-4-3-5-12(13)16(22-23)17(24)21-20-10-11-7-8-15(26-2)14(19)9-11/h3-10H,1-2H3,(H,21,24)/b20-10-
InChIKeyOGKFBZSBHWJVJT-JMIUGGIZSA-N
MW354.34 g/mol
LogP1.85
Rot. Bonds4

About N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide

N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide (PubChem CID 8980009) has the molecular formula C18H15FN4O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
PubChem CID8980009
Molecular FormulaC18H15FN4O3
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC NameN-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
SMILESCOc1ccc(/C=N\NC(=O)c2nn(C)c(=O)c3ccccc23)cc1F
InChIInChI=1S/C18H15FN4O3/c1-23-18(25)13-6-4-3-5-12(13)16(22-23)17(24)21-20-10-11-7-8-15(26-2)14(19)9-11/h3-10H,1-2H3,(H,21,24)/b20-10-
InChIKeyOGKFBZSBHWJVJT-JMIUGGIZSA-N
XLogP1.85
TPSA85.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(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-[(E)-[4-methoxy-3-(2-methylpropoxy)phenyl]methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 42996860
N-[(4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 4848627
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 135811255
N-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 9464971
N-[(E)-(4-butoxy-3-methoxyphenyl)methylideneamino]-4-oxo-3-propylphthalazine-1-carboxamide
CID 55352746
3-methyl-4-oxo-N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]phthalazine-1-carboxamide
CID 42993119
N-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 9463146
3-methyl-N-[(Z)-(4-morpholin-4-ylphenyl)methylideneamino]-4-oxophthalazine-1-carboxamide
CID 7966351
N-(3-hydroxy-4-methoxyphenyl)-3-methyl-4-oxophthalazine-1-carboxamide
CID 7478751
N-[(E)-(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide
CID 135582430

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
The IUPAC name of N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide (CID 8980009) is N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide.
What is the SMILES notation for N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
The canonical SMILES for N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide is COc1ccc(/C=N\NC(=O)c2nn(C)c(=O)c3ccccc23)cc1F.
What is the InChIKey of N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
The InChIKey is OGKFBZSBHWJVJT-JMIUGGIZSA-N. The full InChI is InChI=1S/C18H15FN4O3/c1-23-18(25)13-6-4-3-5-12(13)16(22-23)17(24)21-20-10-11-7-8-15(26-2)14(19)9-11/h3-10H,1-2H3,(H,21,24)/b20-10-.
What are the key properties of N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide?
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide has a molecular weight of 354.34 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-methyl-4-oxophthalazine-1-carboxamide is sourced from PubChem (CID 8980009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).