[(2R,3aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone

C18H27N3O4 — CID 97388532

IUPAC[(2R,3aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone
SMILESCc1noc(C)c1CN1CC[C@H]2C[C@H](C(=O)N3CCCCO3)O[C@@H]2C1
InChIInChI=1S/C18H27N3O4/c1-12-15(13(2)25-19-12)10-20-7-5-14-9-16(24-17(14)11-20)18(22)21-6-3-4-8-23-21/h14,16-17H,3-11H2,1-2H3/t14-,16+,17+/m0/s1
InChIKeyGQKJBFRMUSCOKC-USXIJHARSA-N
MW349.43 g/mol
LogP1.82
Rot. Bonds3

About [(2R,3aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone

[(2R,3aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone (PubChem CID 97388532) has the molecular formula C18H27N3O4 and a molecular weight of 349.43 g/mol. Its IUPAC name is [(2R,3aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone.

Molecular Properties

Compound Name[(2R,3aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone
PubChem CID97388532
Molecular FormulaC18H27N3O4
Molecular Weight349.43 g/mol
Exact Mass349.20
IUPAC Name[(2R,3aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone
SMILESCc1noc(C)c1CN1CC[C@H]2C[C@H](C(=O)N3CCCCO3)O[C@@H]2C1
InChIInChI=1S/C18H27N3O4/c1-12-15(13(2)25-19-12)10-20-7-5-14-9-16(24-17(14)11-20)18(22)21-6-3-4-8-23-21/h14,16-17H,3-11H2,1-2H3/t14-,16+,17+/m0/s1
InChIKeyGQKJBFRMUSCOKC-USXIJHARSA-N
XLogP1.82
TPSA68.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R,3aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone with MolForge

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Related Compounds

[(2S,3aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-morpholin-4-ylmethanone
CID 97366679
[(2R,3aS,7aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-morpholin-4-ylmethanone
CID 97366916
[(2S,3aS,7aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone;2,2,2-trifluoroacetic acid
CID 155835328
(2S,3aR,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N,N-dimethyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124801429
(2R,3aS,7aS)-N-cyclopropyl-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 97366523
[(2S,3aR,7aR)-6-(pyridin-4-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone
CID 124787441
(2R,3aS,7aR)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-propan-2-yl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155833584
[(2S,3aR,7aR)-6-(thiophen-2-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone
CID 124787588
(2S,3aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine
CID 97369431
(2S,3aR,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-N-(2-methoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide
CID 124797569
[(2R,3aR,7aR)-6-(2-ethoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone
CID 124826136
[(2R,3aS,7aS)-6-(2-ethoxyethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone
CID 97388541

Frequently Asked Questions

What is the IUPAC name of [(2R,3aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone?
The IUPAC name of [(2R,3aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone (CID 97388532) is [(2R,3aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone.
What is the SMILES notation for [(2R,3aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone?
The canonical SMILES for [(2R,3aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone is Cc1noc(C)c1CN1CC[C@H]2C[C@H](C(=O)N3CCCCO3)O[C@@H]2C1.
What is the InChIKey of [(2R,3aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone?
The InChIKey is GQKJBFRMUSCOKC-USXIJHARSA-N. The full InChI is InChI=1S/C18H27N3O4/c1-12-15(13(2)25-19-12)10-20-7-5-14-9-16(24-17(14)11-20)18(22)21-6-3-4-8-23-21/h14,16-17H,3-11H2,1-2H3/t14-,16+,17+/m0/s1.
What are the key properties of [(2R,3aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone?
[(2R,3aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone has a molecular weight of 349.43 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3aS,7aS)-6-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-(oxazinan-2-yl)methanone is sourced from PubChem (CID 97388532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).