(5-methyl-1,2-oxazol-3-yl)-[(1S,6S,9R)-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone

C18H21N3O4 — CID 98812187

IUPAC(5-methyl-1,2-oxazol-3-yl)-[(1S,6S,9R)-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
SMILESCc1cc(C(=O)N2CCO[C@H]3CC[C@H]2[C@H]3OCc2cccnc2)no1
InChIInChI=1S/C18H21N3O4/c1-12-9-14(20-25-12)18(22)21-7-8-23-16-5-4-15(21)17(16)24-11-13-3-2-6-19-10-13/h2-3,6,9-10,15-17H,4-5,7-8,11H2,1H3/t15-,16-,17+/m0/s1
InChIKeyPTIAHTRZFHQOCM-YESZJQIVSA-N
MW343.38 g/mol
LogP1.97
Rot. Bonds4

About (5-methyl-1,2-oxazol-3-yl)-[(1S,6S,9R)-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone

(5-methyl-1,2-oxazol-3-yl)-[(1S,6S,9R)-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone (PubChem CID 98812187) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is (5-methyl-1,2-oxazol-3-yl)-[(1S,6S,9R)-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone.

Molecular Properties

Compound Name(5-methyl-1,2-oxazol-3-yl)-[(1S,6S,9R)-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
PubChem CID98812187
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Name(5-methyl-1,2-oxazol-3-yl)-[(1S,6S,9R)-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
SMILESCc1cc(C(=O)N2CCO[C@H]3CC[C@H]2[C@H]3OCc2cccnc2)no1
InChIInChI=1S/C18H21N3O4/c1-12-9-14(20-25-12)18(22)21-7-8-23-16-5-4-15(21)17(16)24-11-13-3-2-6-19-10-13/h2-3,6,9-10,15-17H,4-5,7-8,11H2,1H3/t15-,16-,17+/m0/s1
InChIKeyPTIAHTRZFHQOCM-YESZJQIVSA-N
XLogP1.97
TPSA77.69 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (5-methyl-1,2-oxazol-3-yl)-[(1S,6S,9R)-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone with MolForge

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Related Compounds

furan-2-yl-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131648889
(5-methylthiadiazol-4-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131679884
(1-methyl-1,2,4-triazol-3-yl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131679834
oxan-4-yl-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone
CID 131662729
(2-fluoro-4-pyridinyl)-[9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 171696396
[(4aS,7S,7aS)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97365218
[(4aS,7S,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97366013
[(4aS,7R,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylfuran-2-yl)methanone
CID 97365553
(1S,6S,9R)-N,N-dimethyl-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonane-5-sulfonamide
CID 98812239
[(4aS,7S,7aR)-7-(pyridin-3-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-pyridin-3-ylmethanone
CID 97365975
(1S,6S,9S)-9-(pyridin-3-ylmethoxy)-5-pyrimidin-2-yl-2-oxa-5-azabicyclo[4.2.1]nonane
CID 124525815
[(4aS,7R,7aR)-7-(pyridin-4-ylmethoxy)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 155824822

Frequently Asked Questions

What is the IUPAC name of (5-methyl-1,2-oxazol-3-yl)-[(1S,6S,9R)-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
The IUPAC name of (5-methyl-1,2-oxazol-3-yl)-[(1S,6S,9R)-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone (CID 98812187) is (5-methyl-1,2-oxazol-3-yl)-[(1S,6S,9R)-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone.
What is the SMILES notation for (5-methyl-1,2-oxazol-3-yl)-[(1S,6S,9R)-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
The canonical SMILES for (5-methyl-1,2-oxazol-3-yl)-[(1S,6S,9R)-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone is Cc1cc(C(=O)N2CCO[C@H]3CC[C@H]2[C@H]3OCc2cccnc2)no1.
What is the InChIKey of (5-methyl-1,2-oxazol-3-yl)-[(1S,6S,9R)-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
The InChIKey is PTIAHTRZFHQOCM-YESZJQIVSA-N. The full InChI is InChI=1S/C18H21N3O4/c1-12-9-14(20-25-12)18(22)21-7-8-23-16-5-4-15(21)17(16)24-11-13-3-2-6-19-10-13/h2-3,6,9-10,15-17H,4-5,7-8,11H2,1H3/t15-,16-,17+/m0/s1.
What are the key properties of (5-methyl-1,2-oxazol-3-yl)-[(1S,6S,9R)-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone?
(5-methyl-1,2-oxazol-3-yl)-[(1S,6S,9R)-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone has a molecular weight of 343.38 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,2-oxazol-3-yl)-[(1S,6S,9R)-9-(pyridin-3-ylmethoxy)-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]methanone is sourced from PubChem (CID 98812187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).