(9aR)-3,9-diphenyl-4,5,6,7,8,9a-hexahydrofuro[2,3-b]azocin-2-one

C21H21NO2 — CID 134960657

IUPAC(9aR)-3,9-diphenyl-4,5,6,7,8,9a-hexahydrofuro[2,3-b]azocin-2-one
SMILESO=C1O[C@@H]2C(=C1c1ccccc1)CCCCCN2c1ccccc1
InChIInChI=1S/C21H21NO2/c23-21-19(16-10-4-1-5-11-16)18-14-8-3-9-15-22(20(18)24-21)17-12-6-2-7-13-17/h1-2,4-7,10-13,20H,3,8-9,14-15H2/t20-/m1/s1
InChIKeyXJZNGSUQKIZNDH-HXUWFJFHSA-N
MW319.40 g/mol
LogP4.40
Rot. Bonds2

About (9aR)-3,9-diphenyl-4,5,6,7,8,9a-hexahydrofuro[2,3-b]azocin-2-one

(9aR)-3,9-diphenyl-4,5,6,7,8,9a-hexahydrofuro[2,3-b]azocin-2-one (PubChem CID 134960657) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (9aR)-3,9-diphenyl-4,5,6,7,8,9a-hexahydrofuro[2,3-b]azocin-2-one.

Molecular Properties

Compound Name(9aR)-3,9-diphenyl-4,5,6,7,8,9a-hexahydrofuro[2,3-b]azocin-2-one
PubChem CID134960657
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name(9aR)-3,9-diphenyl-4,5,6,7,8,9a-hexahydrofuro[2,3-b]azocin-2-one
SMILESO=C1O[C@@H]2C(=C1c1ccccc1)CCCCCN2c1ccccc1
InChIInChI=1S/C21H21NO2/c23-21-19(16-10-4-1-5-11-16)18-14-8-3-9-15-22(20(18)24-21)17-12-6-2-7-13-17/h1-2,4-7,10-13,20H,3,8-9,14-15H2/t20-/m1/s1
InChIKeyXJZNGSUQKIZNDH-HXUWFJFHSA-N
XLogP4.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (9aR)-3,9-diphenyl-4,5,6,7,8,9a-hexahydrofuro[2,3-b]azocin-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (9aR)-3,9-diphenyl-4,5,6,7,8,9a-hexahydrofuro[2,3-b]azocin-2-one?
The IUPAC name of (9aR)-3,9-diphenyl-4,5,6,7,8,9a-hexahydrofuro[2,3-b]azocin-2-one (CID 134960657) is (9aR)-3,9-diphenyl-4,5,6,7,8,9a-hexahydrofuro[2,3-b]azocin-2-one.
What is the SMILES notation for (9aR)-3,9-diphenyl-4,5,6,7,8,9a-hexahydrofuro[2,3-b]azocin-2-one?
The canonical SMILES for (9aR)-3,9-diphenyl-4,5,6,7,8,9a-hexahydrofuro[2,3-b]azocin-2-one is O=C1O[C@@H]2C(=C1c1ccccc1)CCCCCN2c1ccccc1.
What is the InChIKey of (9aR)-3,9-diphenyl-4,5,6,7,8,9a-hexahydrofuro[2,3-b]azocin-2-one?
The InChIKey is XJZNGSUQKIZNDH-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H21NO2/c23-21-19(16-10-4-1-5-11-16)18-14-8-3-9-15-22(20(18)24-21)17-12-6-2-7-13-17/h1-2,4-7,10-13,20H,3,8-9,14-15H2/t20-/m1/s1.
What are the key properties of (9aR)-3,9-diphenyl-4,5,6,7,8,9a-hexahydrofuro[2,3-b]azocin-2-one?
(9aR)-3,9-diphenyl-4,5,6,7,8,9a-hexahydrofuro[2,3-b]azocin-2-one has a molecular weight of 319.40 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-3,9-diphenyl-4,5,6,7,8,9a-hexahydrofuro[2,3-b]azocin-2-one is sourced from PubChem (CID 134960657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).