N-[(2-fluorophenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide

C22H16FN3O2 — CID 4815840

IUPACN-[(2-fluorophenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESO=C(NCc1ccccc1F)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C22H16FN3O2/c23-19-13-7-4-8-15(19)14-24-21(27)20-17-11-5-6-12-18(17)22(28)26(25-20)16-9-2-1-3-10-16/h1-13H,14H2,(H,24,27)
InChIKeyWICBLFUJBDWYBQ-UHFFFAOYSA-N
MW373.39 g/mol
LogP3.45
Rot. Bonds4

About N-[(2-fluorophenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide

N-[(2-fluorophenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide (PubChem CID 4815840) has the molecular formula C22H16FN3O2 and a molecular weight of 373.39 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide
PubChem CID4815840
Molecular FormulaC22H16FN3O2
Molecular Weight373.39 g/mol
Exact Mass373.12
IUPAC NameN-[(2-fluorophenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide
SMILESO=C(NCc1ccccc1F)c1nn(-c2ccccc2)c(=O)c2ccccc12
InChIInChI=1S/C22H16FN3O2/c23-19-13-7-4-8-15(19)14-24-21(27)20-17-11-5-6-12-18(17)22(28)26(25-20)16-9-2-1-3-10-16/h1-13H,14H2,(H,24,27)
InChIKeyWICBLFUJBDWYBQ-UHFFFAOYSA-N
XLogP3.45
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The IUPAC name of N-[(2-fluorophenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide (CID 4815840) is N-[(2-fluorophenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide is O=C(NCc1ccccc1F)c1nn(-c2ccccc2)c(=O)c2ccccc12.
What is the InChIKey of N-[(2-fluorophenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
The InChIKey is WICBLFUJBDWYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16FN3O2/c23-19-13-7-4-8-15(19)14-24-21(27)20-17-11-5-6-12-18(17)22(28)26(25-20)16-9-2-1-3-10-16/h1-13H,14H2,(H,24,27).
What are the key properties of N-[(2-fluorophenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide?
N-[(2-fluorophenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide has a molecular weight of 373.39 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluorophenyl)methyl]-4-oxo-3-phenylphthalazine-1-carboxamide is sourced from PubChem (CID 4815840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).