4-[[(4-phenylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one

C23H17N5O — CID 23820068

IUPAC4-[[(4-phenylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CNc2nnc(-c3ccccc3)c3ccccc23)c2ccccc12
InChIInChI=1S/C23H17N5O/c29-23-19-13-7-4-10-16(19)20(25-28-23)14-24-22-18-12-6-5-11-17(18)21(26-27-22)15-8-2-1-3-9-15/h1-13H,14H2,(H,24,27)(H,28,29)
InChIKeyWTOYWRNUUWAYQY-UHFFFAOYSA-N
MW379.42 g/mol
LogP4.15
Rot. Bonds4

About 4-[[(4-phenylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one

4-[[(4-phenylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one (PubChem CID 23820068) has the molecular formula C23H17N5O and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-[[(4-phenylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[[(4-phenylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one
PubChem CID23820068
Molecular FormulaC23H17N5O
Molecular Weight379.42 g/mol
Exact Mass379.14
IUPAC Name4-[[(4-phenylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(CNc2nnc(-c3ccccc3)c3ccccc23)c2ccccc12
InChIInChI=1S/C23H17N5O/c29-23-19-13-7-4-10-16(19)20(25-28-23)14-24-22-18-12-6-5-11-17(18)21(26-27-22)15-8-2-1-3-9-15/h1-13H,14H2,(H,24,27)(H,28,29)
InChIKeyWTOYWRNUUWAYQY-UHFFFAOYSA-N
XLogP4.15
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-phenyl-2H-phthalazin-1-one;hydrate
CID 51057017
4-phenyl-N-(pyridin-3-ylmethyl)phthalazin-1-amine
CID 6407566
4-[(2-methylanilino)methyl]-2H-phthalazin-1-one
CID 20850439
4-(hydroxymethyl)-2H-phthalazin-1-one
CID 12649892
N-(2-methoxyethyl)-4-phenylphthalazin-1-amine
CID 6405351
2-[(4-oxo-3H-phthalazin-1-yl)amino]acetic acid
CID 119085133
N'-[4-(4-fluorophenyl)phthalazin-1-yl]ethane-1,2-diamine
CID 82191458
2-cyano-N-[(4-oxo-3H-phthalazin-1-yl)methyl]benzenesulfonamide
CID 110734389
4-[3-(4-phenylphenyl)butylamino]-2H-phthalazin-1-one
CID 57187982
1-(2,2-dimethylpropyl)-3-[(4-oxo-3H-phthalazin-1-yl)methyl]urea
CID 110749124
N-(2-morpholin-4-ylethyl)-4-phenylphthalazin-1-amine
CID 6416457
N-[(4-oxo-3H-phthalazin-1-yl)methyl]cyclopropanecarboxamide
CID 6852112

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-phenylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[[(4-phenylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one (CID 23820068) is 4-[[(4-phenylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[[(4-phenylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[[(4-phenylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one is O=c1[nH]nc(CNc2nnc(-c3ccccc3)c3ccccc23)c2ccccc12.
What is the InChIKey of 4-[[(4-phenylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one?
The InChIKey is WTOYWRNUUWAYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O/c29-23-19-13-7-4-10-16(19)20(25-28-23)14-24-22-18-12-6-5-11-17(18)21(26-27-22)15-8-2-1-3-9-15/h1-13H,14H2,(H,24,27)(H,28,29).
What are the key properties of 4-[[(4-phenylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one?
4-[[(4-phenylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one has a molecular weight of 379.42 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-phenylphthalazin-1-yl)amino]methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 23820068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).