1-[(3S,7R)-9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]ethanone

C11H13N3O4S — CID 125418518

IUPAC1-[(3S,7R)-9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]ethanone
SMILESCC(=O)N1C[C@@H]2Oc3ncccc3S(=O)(=O)N[C@@H]2C1
InChIInChI=1S/C11H13N3O4S/c1-7(15)14-5-8-9(6-14)18-11-10(3-2-4-12-11)19(16,17)13-8/h2-4,8-9,13H,5-6H2,1H3/t8-,9+/m1/s1
InChIKeyUHLZFWQVSCXWBY-BDAKNGLRSA-N
MW283.31 g/mol
LogP-0.65
Rot. Bonds

About 1-[(3S,7R)-9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]ethanone

1-[(3S,7R)-9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]ethanone (PubChem CID 125418518) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is 1-[(3S,7R)-9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3S,7R)-9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]ethanone
PubChem CID125418518
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Name1-[(3S,7R)-9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]ethanone
SMILESCC(=O)N1C[C@@H]2Oc3ncccc3S(=O)(=O)N[C@@H]2C1
InChIInChI=1S/C11H13N3O4S/c1-7(15)14-5-8-9(6-14)18-11-10(3-2-4-12-11)19(16,17)13-8/h2-4,8-9,13H,5-6H2,1H3/t8-,9+/m1/s1
InChIKeyUHLZFWQVSCXWBY-BDAKNGLRSA-N
XLogP-0.65
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3S,7R)-9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]ethanone with MolForge

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Related Compounds

cyclopropyl-(9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl)methanone
CID 162958710
5-[(3-fluoro-4-pyridinyl)methyl]-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide
CID 162800099
[(3aR,10aS)-5,5-dioxo-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepin-2-yl]-cyclopropylmethanone
CID 125417159
5,5-dioxo-N-propan-2-yl-3,3a,4,10a-tetrahydro-1H-pyrrolo[3,4-c][5,1,2]benzoxathiazepine-2-carboxamide
CID 162832140
4-methyl-3,4-dihydro-2H-pyrido[2,3-b][1,4,5]oxathiazepine 1,1-dioxide
CID 122653203
8-benzyl-5-methyl-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide;2,2,2-trifluoroacetic acid
CID 171692867
1-[2-[[4-[(3S)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-3-yl]phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]ethanone
CID 71737477
tert-butyl 1,1-dioxospiro[2,3-dihydropyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-1'-carboxylate
CID 146399881
5-[(4-fluorophenyl)methyl]-8-(pyridin-2-ylmethyl)-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-triene 9,9-dioxide
CID 131670278
1-acetyl-N-[(3-methyl-2-pyridinyl)methyl]azetidine-3-carboxamide
CID 73440375
(1R,11R)-14-(pyridin-3-ylmethyl)-2-oxa-9λ6-thia-10,14-diazatricyclo[9.5.0.03,8]hexadeca-3,5,7-triene 9,9-dioxide
CID 124779389
1-[(1S,9R)-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-trien-12-yl]ethanone
CID 155294421

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,7R)-9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]ethanone?
The IUPAC name of 1-[(3S,7R)-9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]ethanone (CID 125418518) is 1-[(3S,7R)-9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]ethanone.
What is the SMILES notation for 1-[(3S,7R)-9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]ethanone?
The canonical SMILES for 1-[(3S,7R)-9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]ethanone is CC(=O)N1C[C@@H]2Oc3ncccc3S(=O)(=O)N[C@@H]2C1.
What is the InChIKey of 1-[(3S,7R)-9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]ethanone?
The InChIKey is UHLZFWQVSCXWBY-BDAKNGLRSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-7(15)14-5-8-9(6-14)18-11-10(3-2-4-12-11)19(16,17)13-8/h2-4,8-9,13H,5-6H2,1H3/t8-,9+/m1/s1.
What are the key properties of 1-[(3S,7R)-9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]ethanone?
1-[(3S,7R)-9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]ethanone has a molecular weight of 283.31 g/mol, XLogP of -0.65, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,7R)-9,9-dioxo-2-oxa-9λ6-thia-5,8,14-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-5-yl]ethanone is sourced from PubChem (CID 125418518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).