4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(6-methoxy-5-methyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one

C21H18F2N4O5S — CID 72720878

IUPAC4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(6-methoxy-5-methyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one
SMILESCOc1cc(F)c(CN2C(=O)N(c3ccc(C)c(OC)n3)S(=O)(=O)c3cccnc32)c(F)c1
InChIInChI=1S/C21H18F2N4O5S/c1-12-6-7-18(25-20(12)32-3)27-21(28)26(19-17(33(27,29)30)5-4-8-24-19)11-14-15(22)9-13(31-2)10-16(14)23/h4-10H,11H2,1-3H3
InChIKeyHZQQXXNIPZVRPW-UHFFFAOYSA-N
MW476.46 g/mol
LogP3.42
Rot. Bonds5

About 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(6-methoxy-5-methyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one

4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(6-methoxy-5-methyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one (PubChem CID 72720878) has the molecular formula C21H18F2N4O5S and a molecular weight of 476.46 g/mol. Its IUPAC name is 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(6-methoxy-5-methyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one.

Molecular Properties

Compound Name4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(6-methoxy-5-methyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one
PubChem CID72720878
Molecular FormulaC21H18F2N4O5S
Molecular Weight476.46 g/mol
Exact Mass476.10
IUPAC Name4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(6-methoxy-5-methyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one
SMILESCOc1cc(F)c(CN2C(=O)N(c3ccc(C)c(OC)n3)S(=O)(=O)c3cccnc32)c(F)c1
InChIInChI=1S/C21H18F2N4O5S/c1-12-6-7-18(25-20(12)32-3)27-21(28)26(19-17(33(27,29)30)5-4-8-24-19)11-14-15(22)9-13(31-2)10-16(14)23/h4-10H,11H2,1-3H3
InChIKeyHZQQXXNIPZVRPW-UHFFFAOYSA-N
XLogP3.42
TPSA101.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(6-methoxy-5-methyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one?
The IUPAC name of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(6-methoxy-5-methyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one (CID 72720878) is 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(6-methoxy-5-methyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one.
What is the SMILES notation for 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(6-methoxy-5-methyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one?
The canonical SMILES for 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(6-methoxy-5-methyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one is COc1cc(F)c(CN2C(=O)N(c3ccc(C)c(OC)n3)S(=O)(=O)c3cccnc32)c(F)c1.
What is the InChIKey of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(6-methoxy-5-methyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one?
The InChIKey is HZQQXXNIPZVRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O5S/c1-12-6-7-18(25-20(12)32-3)27-21(28)26(19-17(33(27,29)30)5-4-8-24-19)11-14-15(22)9-13(31-2)10-16(14)23/h4-10H,11H2,1-3H3.
What are the key properties of 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(6-methoxy-5-methyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one?
4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(6-methoxy-5-methyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one has a molecular weight of 476.46 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluoro-4-methoxyphenyl)methyl]-2-(6-methoxy-5-methyl-2-pyridinyl)-1,1-dioxopyrido[2,3-e][1,2,4]thiadiazin-3-one is sourced from PubChem (CID 72720878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).