[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone

C16H17N3O4 — CID 163315075

IUPAC[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone
SMILESO=C(c1onc2ncccc12)N1C[C@H]2[C@@H](CO)[C@@H]3CC[C@@]2(C1)O3
InChIInChI=1S/C16H17N3O4/c20-7-10-11-6-19(8-16(11)4-3-12(10)22-16)15(21)13-9-2-1-5-17-14(9)18-23-13/h1-2,5,10-12,20H,3-4,6-8H2/t10-,11+,12+,16+/m1/s1
InChIKeyLXQRADLCVOCVLS-YRORDHRNSA-N
MW315.33 g/mol
LogP0.83
Rot. Bonds2

About [(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone

[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone (PubChem CID 163315075) has the molecular formula C16H17N3O4 and a molecular weight of 315.33 g/mol. Its IUPAC name is [(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone
PubChem CID163315075
Molecular FormulaC16H17N3O4
Molecular Weight315.33 g/mol
Exact Mass315.12
IUPAC Name[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone
SMILESO=C(c1onc2ncccc12)N1C[C@H]2[C@@H](CO)[C@@H]3CC[C@@]2(C1)O3
InChIInChI=1S/C16H17N3O4/c20-7-10-11-6-19(8-16(11)4-3-12(10)22-16)15(21)13-9-2-1-5-17-14(9)18-23-13/h1-2,5,10-12,20H,3-4,6-8H2/t10-,11+,12+,16+/m1/s1
InChIKeyLXQRADLCVOCVLS-YRORDHRNSA-N
XLogP0.83
TPSA88.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone?
The IUPAC name of [(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone (CID 163315075) is [(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone.
What is the SMILES notation for [(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone?
The canonical SMILES for [(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone is O=C(c1onc2ncccc12)N1C[C@H]2[C@@H](CO)[C@@H]3CC[C@@]2(C1)O3.
What is the InChIKey of [(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone?
The InChIKey is LXQRADLCVOCVLS-YRORDHRNSA-N. The full InChI is InChI=1S/C16H17N3O4/c20-7-10-11-6-19(8-16(11)4-3-12(10)22-16)15(21)13-9-2-1-5-17-14(9)18-23-13/h1-2,5,10-12,20H,3-4,6-8H2/t10-,11+,12+,16+/m1/s1.
What are the key properties of [(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone?
[(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone has a molecular weight of 315.33 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5R,6S,7S)-6-(hydroxymethyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-3-yl]-([1,2]oxazolo[3,4-b]pyridin-3-yl)methanone is sourced from PubChem (CID 163315075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).