2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide

C26H23FN4O3S — CID 90129900

IUPAC2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide
SMILESCN1CCCN(c2ccc(C(=O)Nc3cccc(-c4ccc5ccccc5n4)c3)c(F)c2)S1(=O)=O
InChIInChI=1S/C26H23FN4O3S/c1-30-14-5-15-31(35(30,33)34)21-11-12-22(23(27)17-21)26(32)28-20-8-4-7-19(16-20)25-13-10-18-6-2-3-9-24(18)29-25/h2-4,6-13,16-17H,5,14-15H2,1H3,(H,28,32)
InChIKeyIYEDZMORWKAWHG-UHFFFAOYSA-N
MW490.56 g/mol
LogP4.68
Rot. Bonds4

About 2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide

2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide (PubChem CID 90129900) has the molecular formula C26H23FN4O3S and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide.

Molecular Properties

Compound Name2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide
PubChem CID90129900
Molecular FormulaC26H23FN4O3S
Molecular Weight490.56 g/mol
Exact Mass490.15
IUPAC Name2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide
SMILESCN1CCCN(c2ccc(C(=O)Nc3cccc(-c4ccc5ccccc5n4)c3)c(F)c2)S1(=O)=O
InChIInChI=1S/C26H23FN4O3S/c1-30-14-5-15-31(35(30,33)34)21-11-12-22(23(27)17-21)26(32)28-20-8-4-7-19(16-20)25-13-10-18-6-2-3-9-24(18)29-25/h2-4,6-13,16-17H,5,14-15H2,1H3,(H,28,32)
InChIKeyIYEDZMORWKAWHG-UHFFFAOYSA-N
XLogP4.68
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide?
The IUPAC name of 2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide (CID 90129900) is 2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide.
What is the SMILES notation for 2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide?
The canonical SMILES for 2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide is CN1CCCN(c2ccc(C(=O)Nc3cccc(-c4ccc5ccccc5n4)c3)c(F)c2)S1(=O)=O.
What is the InChIKey of 2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide?
The InChIKey is IYEDZMORWKAWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN4O3S/c1-30-14-5-15-31(35(30,33)34)21-11-12-22(23(27)17-21)26(32)28-20-8-4-7-19(16-20)25-13-10-18-6-2-3-9-24(18)29-25/h2-4,6-13,16-17H,5,14-15H2,1H3,(H,28,32).
What are the key properties of 2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide?
2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide has a molecular weight of 490.56 g/mol, XLogP of 4.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)-N-(3-quinolin-2-ylphenyl)benzamide is sourced from PubChem (CID 90129900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).