2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-methylbenzo[g]quinazolin-4-one

C22H17FN2O3S — CID 9380441

IUPAC2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-methylbenzo[g]quinazolin-4-one
SMILESCn1c(SCc2cc(F)cc3c2OCOC3)nc2cc3ccccc3cc2c1=O
InChIInChI=1S/C22H17FN2O3S/c1-25-21(26)18-8-13-4-2-3-5-14(13)9-19(18)24-22(25)29-11-16-7-17(23)6-15-10-27-12-28-20(15)16/h2-9H,10-12H2,1H3
InChIKeyFTQLBGYJMCAFLI-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.38
Rot. Bonds3

About 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-methylbenzo[g]quinazolin-4-one

2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-methylbenzo[g]quinazolin-4-one (PubChem CID 9380441) has the molecular formula C22H17FN2O3S and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-methylbenzo[g]quinazolin-4-one.

Molecular Properties

Compound Name2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-methylbenzo[g]quinazolin-4-one
PubChem CID9380441
Molecular FormulaC22H17FN2O3S
Molecular Weight408.45 g/mol
Exact Mass408.09
IUPAC Name2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-methylbenzo[g]quinazolin-4-one
SMILESCn1c(SCc2cc(F)cc3c2OCOC3)nc2cc3ccccc3cc2c1=O
InChIInChI=1S/C22H17FN2O3S/c1-25-21(26)18-8-13-4-2-3-5-14(13)9-19(18)24-22(25)29-11-16-7-17(23)6-15-10-27-12-28-20(15)16/h2-9H,10-12H2,1H3
InChIKeyFTQLBGYJMCAFLI-UHFFFAOYSA-N
XLogP4.38
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-methylbenzo[g]quinazolin-4-one with MolForge

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Related Compounds

3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 27265055
3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-(3-methoxyphenyl)-1,2,4-triazole
CID 18099857
methyl 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazoline-7-carboxylate
CID 31874277
1-tert-butyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]tetrazole
CID 9381535
4-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5-(2-methylphenyl)-1,2,4-triazole
CID 9381598
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,6-dimethyl-3-propan-2-ylthieno[2,3-d]pyrimidin-4-one
CID 55441827
5-ethyl-3-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-1,2,4-triazole
CID 51325306
2-(1,3-benzodioxol-5-ylmethylsulfanyl)-3-methylquinazolin-4-one
CID 584789
6-ethoxy-2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1H-benzimidazole
CID 40739190
4-methyl-1-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 24522007
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 17398045
3,4-dicyclopropyl-5-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,2,4-triazole
CID 9381085

Frequently Asked Questions

What is the IUPAC name of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-methylbenzo[g]quinazolin-4-one?
The IUPAC name of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-methylbenzo[g]quinazolin-4-one (CID 9380441) is 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-methylbenzo[g]quinazolin-4-one.
What is the SMILES notation for 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-methylbenzo[g]quinazolin-4-one?
The canonical SMILES for 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-methylbenzo[g]quinazolin-4-one is Cn1c(SCc2cc(F)cc3c2OCOC3)nc2cc3ccccc3cc2c1=O.
What is the InChIKey of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-methylbenzo[g]quinazolin-4-one?
The InChIKey is FTQLBGYJMCAFLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN2O3S/c1-25-21(26)18-8-13-4-2-3-5-14(13)9-19(18)24-22(25)29-11-16-7-17(23)6-15-10-27-12-28-20(15)16/h2-9H,10-12H2,1H3.
What are the key properties of 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-methylbenzo[g]quinazolin-4-one?
2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-methylbenzo[g]quinazolin-4-one has a molecular weight of 408.45 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-3-methylbenzo[g]quinazolin-4-one is sourced from PubChem (CID 9380441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).