5-(4-fluoronaphthalene-1-carbonyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one

C16H14FN3O4S — CID 171680208

IUPAC5-(4-fluoronaphthalene-1-carbonyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
SMILESO=C1NS(=O)(=O)N2CCN(C(=O)c3ccc(F)c4ccccc34)CC12
InChIInChI=1S/C16H14FN3O4S/c17-13-6-5-12(10-3-1-2-4-11(10)13)16(22)19-7-8-20-14(9-19)15(21)18-25(20,23)24/h1-6,14H,7-9H2,(H,18,21)
InChIKeyYQVDRJMBLPNYFR-UHFFFAOYSA-N
MW363.37 g/mol
LogP0.48
Rot. Bonds1

About 5-(4-fluoronaphthalene-1-carbonyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one

5-(4-fluoronaphthalene-1-carbonyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one (PubChem CID 171680208) has the molecular formula C16H14FN3O4S and a molecular weight of 363.37 g/mol. Its IUPAC name is 5-(4-fluoronaphthalene-1-carbonyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one.

Molecular Properties

Compound Name5-(4-fluoronaphthalene-1-carbonyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
PubChem CID171680208
Molecular FormulaC16H14FN3O4S
Molecular Weight363.37 g/mol
Exact Mass363.07
IUPAC Name5-(4-fluoronaphthalene-1-carbonyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one
SMILESO=C1NS(=O)(=O)N2CCN(C(=O)c3ccc(F)c4ccccc34)CC12
InChIInChI=1S/C16H14FN3O4S/c17-13-6-5-12(10-3-1-2-4-11(10)13)16(22)19-7-8-20-14(9-19)15(21)18-25(20,23)24/h1-6,14H,7-9H2,(H,18,21)
InChIKeyYQVDRJMBLPNYFR-UHFFFAOYSA-N
XLogP0.48
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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4-[4-(4-fluoronaphthalene-1-carbonyl)-6-hydroxy-1,4-diazepan-1-yl]-4-oxobutanamide
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(8aS)-7-(2-fluoro-5-methylbenzoyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
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CID 166298602
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4-(4-fluoronaphthalen-1-yl)piperazine-1-carboxylic acid
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8-azabicyclo[3.2.1]octan-3-yl-(4-fluoronaphthalen-1-yl)methanone
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(4-fluoronaphthalen-1-yl)-[(2R)-2-[(3S,4R)-4-hydroxyoxan-3-yl]pyrrolidin-1-yl]methanone
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(7S,9aR)-7-[(4-hydroxyphenyl)methyl]-2-(naphthalene-1-carbonyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
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Frequently Asked Questions

What is the IUPAC name of 5-(4-fluoronaphthalene-1-carbonyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
The IUPAC name of 5-(4-fluoronaphthalene-1-carbonyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one (CID 171680208) is 5-(4-fluoronaphthalene-1-carbonyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one.
What is the SMILES notation for 5-(4-fluoronaphthalene-1-carbonyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
The canonical SMILES for 5-(4-fluoronaphthalene-1-carbonyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one is O=C1NS(=O)(=O)N2CCN(C(=O)c3ccc(F)c4ccccc34)CC12.
What is the InChIKey of 5-(4-fluoronaphthalene-1-carbonyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
The InChIKey is YQVDRJMBLPNYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O4S/c17-13-6-5-12(10-3-1-2-4-11(10)13)16(22)19-7-8-20-14(9-19)15(21)18-25(20,23)24/h1-6,14H,7-9H2,(H,18,21).
What are the key properties of 5-(4-fluoronaphthalene-1-carbonyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one?
5-(4-fluoronaphthalene-1-carbonyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one has a molecular weight of 363.37 g/mol, XLogP of 0.48, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluoronaphthalene-1-carbonyl)-1,1-dioxo-3a,4,6,7-tetrahydro-[1,2,5]thiadiazolo[2,3-a]pyrazin-3-one is sourced from PubChem (CID 171680208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).