1-(4-fluorophenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phthalazine

C23H16FN3O4S — CID 5168362

IUPAC1-(4-fluorophenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phthalazine
SMILESO=[N+]([O-])c1cc2c(c(CSc3nnc(-c4ccc(F)cc4)c4ccccc34)c1)OCOC2
InChIInChI=1S/C23H16FN3O4S/c24-17-7-5-14(6-8-17)21-19-3-1-2-4-20(19)23(26-25-21)32-12-16-10-18(27(28)29)9-15-11-30-13-31-22(15)16/h1-10H,11-13H2
InChIKeyNYKQWKSEOMDXDK-UHFFFAOYSA-N
MW449.46 g/mol
LogP5.50
Rot. Bonds5

About 1-(4-fluorophenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phthalazine

1-(4-fluorophenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phthalazine (PubChem CID 5168362) has the molecular formula C23H16FN3O4S and a molecular weight of 449.46 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phthalazine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phthalazine
PubChem CID5168362
Molecular FormulaC23H16FN3O4S
Molecular Weight449.46 g/mol
Exact Mass449.08
IUPAC Name1-(4-fluorophenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phthalazine
SMILESO=[N+]([O-])c1cc2c(c(CSc3nnc(-c4ccc(F)cc4)c4ccccc34)c1)OCOC2
InChIInChI=1S/C23H16FN3O4S/c24-17-7-5-14(6-8-17)21-19-3-1-2-4-20(19)23(26-25-21)32-12-16-10-18(27(28)29)9-15-11-30-13-31-22(15)16/h1-10H,11-13H2
InChIKeyNYKQWKSEOMDXDK-UHFFFAOYSA-N
XLogP5.50
TPSA87.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.46
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

8-[(4-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2647704
8-[(2-fluorophenyl)sulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2591490
8-[(4-fluorophenoxy)methyl]-6-nitro-4H-1,3-benzodioxine
CID 7894305
2-(4-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 7816073
2-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole
CID 18776182
3-chloro-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 2419121
5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-N-(2,2,2-trifluoroethyl)-1,3,4-thiadiazol-2-amine
CID 48915285
4-methyl-3-(3-methylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 2113132
8-[(2-methylphenyl)methylsulfanylmethyl]-6-nitro-4H-1,3-benzodioxine
CID 2498567
1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-propyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 2493011
4-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24522007
5-(4-methoxyphenyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole
CID 7896444

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phthalazine?
The IUPAC name of 1-(4-fluorophenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phthalazine (CID 5168362) is 1-(4-fluorophenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phthalazine.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phthalazine?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phthalazine is O=[N+]([O-])c1cc2c(c(CSc3nnc(-c4ccc(F)cc4)c4ccccc34)c1)OCOC2.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phthalazine?
The InChIKey is NYKQWKSEOMDXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16FN3O4S/c24-17-7-5-14(6-8-17)21-19-3-1-2-4-20(19)23(26-25-21)32-12-16-10-18(27(28)29)9-15-11-30-13-31-22(15)16/h1-10H,11-13H2.
What are the key properties of 1-(4-fluorophenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phthalazine?
1-(4-fluorophenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phthalazine has a molecular weight of 449.46 g/mol, XLogP of 5.50, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]phthalazine is sourced from PubChem (CID 5168362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).