N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide

C23H16FN5O2 — CID 146653862

IUPACN-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C23H16FN5O2/c1-14(30)26-20-11-10-19(22(24)27-20)21-17-4-2-3-5-18(17)23(31)29(28-21)13-16-8-6-15(12-25)7-9-16/h2-11H,13H2,1H3,(H,26,27,30)
InChIKeyGZVKMWNNADUMDN-UHFFFAOYSA-N
MW413.41 g/mol
LogP3.48
Rot. Bonds4

About N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide

N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide (PubChem CID 146653862) has the molecular formula C23H16FN5O2 and a molecular weight of 413.41 g/mol. Its IUPAC name is N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide.

Molecular Properties

Compound NameN-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide
PubChem CID146653862
Molecular FormulaC23H16FN5O2
Molecular Weight413.41 g/mol
Exact Mass413.13
IUPAC NameN-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide
SMILESCC(=O)Nc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1
InChIInChI=1S/C23H16FN5O2/c1-14(30)26-20-11-10-19(22(24)27-20)21-17-4-2-3-5-18(17)23(31)29(28-21)13-16-8-6-15(12-25)7-9-16/h2-11H,13H2,1H3,(H,26,27,30)
InChIKeyGZVKMWNNADUMDN-UHFFFAOYSA-N
XLogP3.48
TPSA100.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.41
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide?
The IUPAC name of N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide (CID 146653862) is N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide.
What is the SMILES notation for N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide?
The canonical SMILES for N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide is CC(=O)Nc1ccc(-c2nn(Cc3ccc(C#N)cc3)c(=O)c3ccccc23)c(F)n1.
What is the InChIKey of N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide?
The InChIKey is GZVKMWNNADUMDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN5O2/c1-14(30)26-20-11-10-19(22(24)27-20)21-17-4-2-3-5-18(17)23(31)29(28-21)13-16-8-6-15(12-25)7-9-16/h2-11H,13H2,1H3,(H,26,27,30).
What are the key properties of N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide?
N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide has a molecular weight of 413.41 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-[(4-cyanophenyl)methyl]-4-oxophthalazin-1-yl]-6-fluoro-2-pyridinyl]acetamide is sourced from PubChem (CID 146653862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).