6-[[7-[2-(2-methoxyethoxy)acetyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one

C18H23N3O8S — CID 171680322

IUPAC6-[[7-[2-(2-methoxyethoxy)acetyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one
SMILESCOCCOCC(=O)N1CC2CN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC(C1)O2
InChIInChI=1S/C18H23N3O8S/c1-26-4-5-27-11-17(22)20-7-12-9-21(10-13(8-20)28-12)30(24,25)14-2-3-15-16(6-14)29-18(23)19-15/h2-3,6,12-13H,4-5,7-11H2,1H3,(H,19,23)
InChIKeyYQHSNWMWHHZORB-UHFFFAOYSA-N
MW441.46 g/mol
LogP-0.62
Rot. Bonds7

About 6-[[7-[2-(2-methoxyethoxy)acetyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one

6-[[7-[2-(2-methoxyethoxy)acetyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one (PubChem CID 171680322) has the molecular formula C18H23N3O8S and a molecular weight of 441.46 g/mol. Its IUPAC name is 6-[[7-[2-(2-methoxyethoxy)acetyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[[7-[2-(2-methoxyethoxy)acetyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one
PubChem CID171680322
Molecular FormulaC18H23N3O8S
Molecular Weight441.46 g/mol
Exact Mass441.12
IUPAC Name6-[[7-[2-(2-methoxyethoxy)acetyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one
SMILESCOCCOCC(=O)N1CC2CN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC(C1)O2
InChIInChI=1S/C18H23N3O8S/c1-26-4-5-27-11-17(22)20-7-12-9-21(10-13(8-20)28-12)30(24,25)14-2-3-15-16(6-14)29-18(23)19-15/h2-3,6,12-13H,4-5,7-11H2,1H3,(H,19,23)
InChIKeyYQHSNWMWHHZORB-UHFFFAOYSA-N
XLogP-0.62
TPSA131.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 5-0.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-[[7-[2-(2-methoxyethoxy)acetyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one with MolForge

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Related Compounds

2-methoxy-1-[(1S,5R)-7-(4-methoxyphenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]ethanone
CID 95100554
6-(4-butanoylpiperazin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 110817332
N-[(3S,4R)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]-4-propan-2-ylpyrrolidin-3-yl]acetamide
CID 70715900
6-(3-methylpiperidin-1-yl)sulfonyl-3H-1,3-benzoxazol-2-one
CID 20866159
methyl-(3-methylbutyl)-[1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidin-4-yl]azanium
CID 3701220
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-oxo-3H-1,3-benzoxazol-6-yl)benzamide
CID 146173492
methyl 2-[3-oxo-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperazin-2-yl]acetate
CID 19259639
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 108570041
2-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 139450362
(3S)-N-(4-acetamidophenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 92708460
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 4850064
N-(3,5-dimethylphenyl)-1-[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonyl]piperidine-3-carboxamide
CID 20949360

Frequently Asked Questions

What is the IUPAC name of 6-[[7-[2-(2-methoxyethoxy)acetyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[[7-[2-(2-methoxyethoxy)acetyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one (CID 171680322) is 6-[[7-[2-(2-methoxyethoxy)acetyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[[7-[2-(2-methoxyethoxy)acetyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[[7-[2-(2-methoxyethoxy)acetyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one is COCCOCC(=O)N1CC2CN(S(=O)(=O)c3ccc4[nH]c(=O)oc4c3)CC(C1)O2.
What is the InChIKey of 6-[[7-[2-(2-methoxyethoxy)acetyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is YQHSNWMWHHZORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O8S/c1-26-4-5-27-11-17(22)20-7-12-9-21(10-13(8-20)28-12)30(24,25)14-2-3-15-16(6-14)29-18(23)19-15/h2-3,6,12-13H,4-5,7-11H2,1H3,(H,19,23).
What are the key properties of 6-[[7-[2-(2-methoxyethoxy)acetyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one?
6-[[7-[2-(2-methoxyethoxy)acetyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 441.46 g/mol, XLogP of -0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[7-[2-(2-methoxyethoxy)acetyl]-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]sulfonyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 171680322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).