4-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine

C18H16FN3OS — CID 126516766

IUPAC4-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine
SMILESCOc1ccc(C2c3ccc4cccnc4c3NSN2C)cc1F
InChIInChI=1S/C18H16FN3OS/c1-22-18(12-6-8-15(23-2)14(19)10-12)13-7-5-11-4-3-9-20-16(11)17(13)21-24-22/h3-10,18,21H,1-2H3
InChIKeyDYVGIVZQABZBRY-UHFFFAOYSA-N
MW341.41 g/mol
LogP4.39
Rot. Bonds2

About 4-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine

4-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine (PubChem CID 126516766) has the molecular formula C18H16FN3OS and a molecular weight of 341.41 g/mol. Its IUPAC name is 4-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine.

Molecular Properties

Compound Name4-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine
PubChem CID126516766
Molecular FormulaC18H16FN3OS
Molecular Weight341.41 g/mol
Exact Mass341.10
IUPAC Name4-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine
SMILESCOc1ccc(C2c3ccc4cccnc4c3NSN2C)cc1F
InChIInChI=1S/C18H16FN3OS/c1-22-18(12-6-8-15(23-2)14(19)10-12)13-7-5-11-4-3-9-20-16(11)17(13)21-24-22/h3-10,18,21H,1-2H3
InChIKeyDYVGIVZQABZBRY-UHFFFAOYSA-N
XLogP4.39
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine?
The IUPAC name of 4-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine (CID 126516766) is 4-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine.
What is the SMILES notation for 4-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine?
The canonical SMILES for 4-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine is COc1ccc(C2c3ccc4cccnc4c3NSN2C)cc1F.
What is the InChIKey of 4-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine?
The InChIKey is DYVGIVZQABZBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3OS/c1-22-18(12-6-8-15(23-2)14(19)10-12)13-7-5-11-4-3-9-20-16(11)17(13)21-24-22/h3-10,18,21H,1-2H3.
What are the key properties of 4-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine?
4-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine has a molecular weight of 341.41 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluoro-4-methoxyphenyl)-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine is sourced from PubChem (CID 126516766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).