4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

C25H22FN5O2 — CID 146653542

IUPAC4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCOCCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C25H22FN5O2/c1-33-14-4-13-28-22-12-11-21(24(26)29-22)23-19-5-2-3-6-20(19)25(32)31(30-23)16-18-9-7-17(15-27)8-10-18/h2-3,5-12H,4,13-14,16H2,1H3,(H,28,29)
InChIKeyOWCBAVDQMQNJQI-UHFFFAOYSA-N
MW443.48 g/mol
LogP3.97
Rot. Bonds8

About 4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile

4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (PubChem CID 146653542) has the molecular formula C25H22FN5O2 and a molecular weight of 443.48 g/mol. Its IUPAC name is 4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
PubChem CID146653542
Molecular FormulaC25H22FN5O2
Molecular Weight443.48 g/mol
Exact Mass443.18
IUPAC Name4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile
SMILESCOCCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C25H22FN5O2/c1-33-14-4-13-28-22-12-11-21(24(26)29-22)23-19-5-2-3-6-20(19)25(32)31(30-23)16-18-9-7-17(15-27)8-10-18/h2-3,5-12H,4,13-14,16H2,1H3,(H,28,29)
InChIKeyOWCBAVDQMQNJQI-UHFFFAOYSA-N
XLogP3.97
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.48
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The IUPAC name of 4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile (CID 146653542) is 4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is COCCCNc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.
What is the InChIKey of 4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
The InChIKey is OWCBAVDQMQNJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O2/c1-33-14-4-13-28-22-12-11-21(24(26)29-22)23-19-5-2-3-6-20(19)25(32)31(30-23)16-18-9-7-17(15-27)8-10-18/h2-3,5-12H,4,13-14,16H2,1H3,(H,28,29).
What are the key properties of 4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile?
4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile has a molecular weight of 443.48 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[2-fluoro-6-(3-methoxypropylamino)-3-pyridinyl]-1-oxophthalazin-2-yl]methyl]benzonitrile is sourced from PubChem (CID 146653542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).