[(3aR,6S,7aR)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone

C18H25N3O3 — CID 97365107

IUPAC[(3aR,6S,7aR)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
SMILESO=C([C@H]1C[C@H]2OCC[C@H]2N(Cc2ccccn2)C1)N1CCCCO1
InChIInChI=1S/C18H25N3O3/c22-18(21-8-3-4-9-24-21)14-11-17-16(6-10-23-17)20(12-14)13-15-5-1-2-7-19-15/h1-2,5,7,14,16-17H,3-4,6,8-13H2/t14-,16+,17+/m0/s1
InChIKeyYHFPYYMCOGKJNV-USXIJHARSA-N
MW331.42 g/mol
LogP1.62
Rot. Bonds3

About [(3aR,6S,7aR)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone

[(3aR,6S,7aR)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone (PubChem CID 97365107) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is [(3aR,6S,7aR)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone.

Molecular Properties

Compound Name[(3aR,6S,7aR)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
PubChem CID97365107
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name[(3aR,6S,7aR)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone
SMILESO=C([C@H]1C[C@H]2OCC[C@H]2N(Cc2ccccn2)C1)N1CCCCO1
InChIInChI=1S/C18H25N3O3/c22-18(21-8-3-4-9-24-21)14-11-17-16(6-10-23-17)20(12-14)13-15-5-1-2-7-19-15/h1-2,5,7,14,16-17H,3-4,6,8-13H2/t14-,16+,17+/m0/s1
InChIKeyYHFPYYMCOGKJNV-USXIJHARSA-N
XLogP1.62
TPSA54.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(3aR,6S,7aR)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,7aR)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone?
The IUPAC name of [(3aR,6S,7aR)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone (CID 97365107) is [(3aR,6S,7aR)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone.
What is the SMILES notation for [(3aR,6S,7aR)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone?
The canonical SMILES for [(3aR,6S,7aR)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone is O=C([C@H]1C[C@H]2OCC[C@H]2N(Cc2ccccn2)C1)N1CCCCO1.
What is the InChIKey of [(3aR,6S,7aR)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone?
The InChIKey is YHFPYYMCOGKJNV-USXIJHARSA-N. The full InChI is InChI=1S/C18H25N3O3/c22-18(21-8-3-4-9-24-21)14-11-17-16(6-10-23-17)20(12-14)13-15-5-1-2-7-19-15/h1-2,5,7,14,16-17H,3-4,6,8-13H2/t14-,16+,17+/m0/s1.
What are the key properties of [(3aR,6S,7aR)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone?
[(3aR,6S,7aR)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone has a molecular weight of 331.42 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,7aR)-4-(pyridin-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-6-yl]-(oxazinan-2-yl)methanone is sourced from PubChem (CID 97365107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).