4-[3-(1,3-dioxolan-2-yl)-4-fluorophenyl]-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine

C20H18FN3O2S — CID 123538871

IUPAC4-[3-(1,3-dioxolan-2-yl)-4-fluorophenyl]-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine
SMILESCN1SNc2c(ccc3cccnc23)C1c1ccc(F)c(C2OCCO2)c1
InChIInChI=1S/C20H18FN3O2S/c1-24-19(13-5-7-16(21)15(11-13)20-25-9-10-26-20)14-6-4-12-3-2-8-22-17(12)18(14)23-27-24/h2-8,11,19-20,23H,9-10H2,1H3
InChIKeyYQOBYCQATCQJFF-UHFFFAOYSA-N
MW383.45 g/mol
LogP4.43
Rot. Bonds2

About 4-[3-(1,3-dioxolan-2-yl)-4-fluorophenyl]-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine

4-[3-(1,3-dioxolan-2-yl)-4-fluorophenyl]-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine (PubChem CID 123538871) has the molecular formula C20H18FN3O2S and a molecular weight of 383.45 g/mol. Its IUPAC name is 4-[3-(1,3-dioxolan-2-yl)-4-fluorophenyl]-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine.

Molecular Properties

Compound Name4-[3-(1,3-dioxolan-2-yl)-4-fluorophenyl]-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine
PubChem CID123538871
Molecular FormulaC20H18FN3O2S
Molecular Weight383.45 g/mol
Exact Mass383.11
IUPAC Name4-[3-(1,3-dioxolan-2-yl)-4-fluorophenyl]-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine
SMILESCN1SNc2c(ccc3cccnc23)C1c1ccc(F)c(C2OCCO2)c1
InChIInChI=1S/C20H18FN3O2S/c1-24-19(13-5-7-16(21)15(11-13)20-25-9-10-26-20)14-6-4-12-3-2-8-22-17(12)18(14)23-27-24/h2-8,11,19-20,23H,9-10H2,1H3
InChIKeyYQOBYCQATCQJFF-UHFFFAOYSA-N
XLogP4.43
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(1,3-dioxolan-2-yl)-4-fluorophenyl]-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine?
The IUPAC name of 4-[3-(1,3-dioxolan-2-yl)-4-fluorophenyl]-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine (CID 123538871) is 4-[3-(1,3-dioxolan-2-yl)-4-fluorophenyl]-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine.
What is the SMILES notation for 4-[3-(1,3-dioxolan-2-yl)-4-fluorophenyl]-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine?
The canonical SMILES for 4-[3-(1,3-dioxolan-2-yl)-4-fluorophenyl]-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine is CN1SNc2c(ccc3cccnc23)C1c1ccc(F)c(C2OCCO2)c1.
What is the InChIKey of 4-[3-(1,3-dioxolan-2-yl)-4-fluorophenyl]-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine?
The InChIKey is YQOBYCQATCQJFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN3O2S/c1-24-19(13-5-7-16(21)15(11-13)20-25-9-10-26-20)14-6-4-12-3-2-8-22-17(12)18(14)23-27-24/h2-8,11,19-20,23H,9-10H2,1H3.
What are the key properties of 4-[3-(1,3-dioxolan-2-yl)-4-fluorophenyl]-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine?
4-[3-(1,3-dioxolan-2-yl)-4-fluorophenyl]-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine has a molecular weight of 383.45 g/mol, XLogP of 4.43, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,3-dioxolan-2-yl)-4-fluorophenyl]-3-methyl-1,4-dihydropyrido[3,2-h][2,1,3]benzothiadiazine is sourced from PubChem (CID 123538871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).