(1R,7S)-3-(2,2-dimethylpropyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

C18H26N2O3S — CID 70767403

IUPAC(1R,7S)-3-(2,2-dimethylpropyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCC(C)(C)CN1C[C@]23C=C[C@H](O2)C(C(=O)N2CCSCC2)C3C1=O
InChIInChI=1S/C18H26N2O3S/c1-17(2,3)10-20-11-18-5-4-12(23-18)13(14(18)16(20)22)15(21)19-6-8-24-9-7-19/h4-5,12-14H,6-11H2,1-3H3/t12-,13?,14?,18-/m0/s1
InChIKeyOCIIQTKWEUZLCR-YGFYOVKCSA-N
MW350.48 g/mol
LogP1.39
Rot. Bonds2

About (1R,7S)-3-(2,2-dimethylpropyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one

(1R,7S)-3-(2,2-dimethylpropyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (PubChem CID 70767403) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is (1R,7S)-3-(2,2-dimethylpropyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.

Molecular Properties

Compound Name(1R,7S)-3-(2,2-dimethylpropyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
PubChem CID70767403
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Name(1R,7S)-3-(2,2-dimethylpropyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
SMILESCC(C)(C)CN1C[C@]23C=C[C@H](O2)C(C(=O)N2CCSCC2)C3C1=O
InChIInChI=1S/C18H26N2O3S/c1-17(2,3)10-20-11-18-5-4-12(23-18)13(14(18)16(20)22)15(21)19-6-8-24-9-7-19/h4-5,12-14H,6-11H2,1-3H3/t12-,13?,14?,18-/m0/s1
InChIKeyOCIIQTKWEUZLCR-YGFYOVKCSA-N
XLogP1.39
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,7R)-3-(2,2-dimethylpropyl)-6-(4-methylsulfonylpiperazine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133110551
(1R,7S)-3-[(3,4-dimethylphenyl)methyl]-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70777972
(1R,7S)-3-[(3-methylphenyl)methyl]-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70714356
(1R,7S)-3-[(3-methoxyphenyl)methyl]-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70759726
(1R,7S)-6-(azetidine-1-carbonyl)-3-(2-piperidin-1-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 70725174
N-[2-[(1S,7R)-6-(azocane-1-carbonyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]ethyl]acetamide
CID 133122930
N-[2-[(1R,7S)-6-(azocane-1-carbonyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-3-yl]ethyl]acetamide
CID 70782626
(1S,7R)-6-(azetidine-1-carbonyl)-3-(2-pyridin-4-ylethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 133137755
3-[(2-chlorophenyl)methyl]-6-(pyrrolidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 3699994
(1R,5S,6R,7S)-3-ethyl-6-(4-pyridin-4-ylpiperidine-1-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one
CID 95807074
(1S,5R,6R,7S)-3-ethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 23309720
3-ethyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 3151652

Frequently Asked Questions

What is the IUPAC name of (1R,7S)-3-(2,2-dimethylpropyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The IUPAC name of (1R,7S)-3-(2,2-dimethylpropyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one (CID 70767403) is (1R,7S)-3-(2,2-dimethylpropyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one.
What is the SMILES notation for (1R,7S)-3-(2,2-dimethylpropyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The canonical SMILES for (1R,7S)-3-(2,2-dimethylpropyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is CC(C)(C)CN1C[C@]23C=C[C@H](O2)C(C(=O)N2CCSCC2)C3C1=O.
What is the InChIKey of (1R,7S)-3-(2,2-dimethylpropyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
The InChIKey is OCIIQTKWEUZLCR-YGFYOVKCSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-17(2,3)10-20-11-18-5-4-12(23-18)13(14(18)16(20)22)15(21)19-6-8-24-9-7-19/h4-5,12-14H,6-11H2,1-3H3/t12-,13?,14?,18-/m0/s1.
What are the key properties of (1R,7S)-3-(2,2-dimethylpropyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one?
(1R,7S)-3-(2,2-dimethylpropyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one has a molecular weight of 350.48 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S)-3-(2,2-dimethylpropyl)-6-(thiomorpholine-4-carbonyl)-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-en-4-one is sourced from PubChem (CID 70767403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).