11,11-dioxo-N-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-b][5,1,2]benzoxathiazepine-9-carboxamide

C18H16F3N3O4S — CID 146301494

IUPAC11,11-dioxo-N-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-b][5,1,2]benzoxathiazepine-9-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)S(=O)(=O)N1CCNCC1CO2
InChIInChI=1S/C18H16F3N3O4S/c19-13-6-11(7-14(20)17(13)21)23-18(25)10-1-2-15-16(5-10)29(26,27)24-4-3-22-8-12(24)9-28-15/h1-2,5-7,12,22H,3-4,8-9H2,(H,23,25)
InChIKeyACOONSDCTWWLQL-UHFFFAOYSA-N
MW427.40 g/mol
LogP1.71
Rot. Bonds2

About 11,11-dioxo-N-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-b][5,1,2]benzoxathiazepine-9-carboxamide

11,11-dioxo-N-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-b][5,1,2]benzoxathiazepine-9-carboxamide (PubChem CID 146301494) has the molecular formula C18H16F3N3O4S and a molecular weight of 427.40 g/mol. Its IUPAC name is 11,11-dioxo-N-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-b][5,1,2]benzoxathiazepine-9-carboxamide.

Molecular Properties

Compound Name11,11-dioxo-N-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-b][5,1,2]benzoxathiazepine-9-carboxamide
PubChem CID146301494
Molecular FormulaC18H16F3N3O4S
Molecular Weight427.40 g/mol
Exact Mass427.08
IUPAC Name11,11-dioxo-N-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-b][5,1,2]benzoxathiazepine-9-carboxamide
SMILESO=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)S(=O)(=O)N1CCNCC1CO2
InChIInChI=1S/C18H16F3N3O4S/c19-13-6-11(7-14(20)17(13)21)23-18(25)10-1-2-15-16(5-10)29(26,27)24-4-3-22-8-12(24)9-28-15/h1-2,5-7,12,22H,3-4,8-9H2,(H,23,25)
InChIKeyACOONSDCTWWLQL-UHFFFAOYSA-N
XLogP1.71
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.40
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 11,11-dioxo-N-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-b][5,1,2]benzoxathiazepine-9-carboxamide with MolForge

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Related Compounds

2-(3-hydroxycyclobutyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301336
2-(1-methylpyrrolidin-3-yl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301476
2-(2-hydroxyethyl)-1,1-dioxo-N-(3,4,5-trifluorophenyl)-3,4-dihydro-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301480
3,4-dihydroxy-N-(3,4,5-trifluorophenyl)benzamide
CID 103957233
4-fluoro-3-[(3-oxo-1,4-diazepan-1-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 118229976
4-fluoro-3-(4-fluoro-5-hydroxyazocan-1-yl)sulfonyl-N-(3,4,5-trifluorophenyl)benzamide
CID 122547391
N-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 63005768
1,1-dioxo-3-pyrimidin-2-yl-N-(3,4,5-trifluorophenyl)-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301247
4-fluoro-3-[(1-oxo-1,4-thiazinan-4-yl)sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 118404422
1,1,3-trioxo-2-pyridin-3-yl-N-(3,4,5-trifluorophenyl)-4H-1λ6,2,4-benzothiadiazine-7-carboxamide
CID 146301326
2-(4-hydroxycyclohexyl)-1,1,3-trioxo-N-(3,4,5-trifluorophenyl)-4H-pyrido[2,3-e][1,2,4]thiadiazine-7-carboxamide
CID 146301381
tert-butyl 4-[1,1-dihydroxy-7-[(3,4,5-trifluorophenyl)carbamoyl]-3,4-dihydro-2H-1λ4,2,4-benzothiadiazin-3-yl]piperidine-1-carboxylate
CID 146301240

Frequently Asked Questions

What is the IUPAC name of 11,11-dioxo-N-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-b][5,1,2]benzoxathiazepine-9-carboxamide?
The IUPAC name of 11,11-dioxo-N-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-b][5,1,2]benzoxathiazepine-9-carboxamide (CID 146301494) is 11,11-dioxo-N-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-b][5,1,2]benzoxathiazepine-9-carboxamide.
What is the SMILES notation for 11,11-dioxo-N-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-b][5,1,2]benzoxathiazepine-9-carboxamide?
The canonical SMILES for 11,11-dioxo-N-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-b][5,1,2]benzoxathiazepine-9-carboxamide is O=C(Nc1cc(F)c(F)c(F)c1)c1ccc2c(c1)S(=O)(=O)N1CCNCC1CO2.
What is the InChIKey of 11,11-dioxo-N-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-b][5,1,2]benzoxathiazepine-9-carboxamide?
The InChIKey is ACOONSDCTWWLQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O4S/c19-13-6-11(7-14(20)17(13)21)23-18(25)10-1-2-15-16(5-10)29(26,27)24-4-3-22-8-12(24)9-28-15/h1-2,5-7,12,22H,3-4,8-9H2,(H,23,25).
What are the key properties of 11,11-dioxo-N-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-b][5,1,2]benzoxathiazepine-9-carboxamide?
11,11-dioxo-N-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-b][5,1,2]benzoxathiazepine-9-carboxamide has a molecular weight of 427.40 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dioxo-N-(3,4,5-trifluorophenyl)-1,2,3,4,4a,5-hexahydropyrazino[1,2-b][5,1,2]benzoxathiazepine-9-carboxamide is sourced from PubChem (CID 146301494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).