(2S,3aR,9aS)-1-(2-methyl-1,3-oxazole-4-carbonyl)-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one

C20H23N3O3 — CID 110137625

IUPAC(2S,3aR,9aS)-1-(2-methyl-1,3-oxazole-4-carbonyl)-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCc1nc(C(=O)N2[C@H](c3ccccc3)C[C@H]3NC(=O)CCCC[C@@H]32)co1
InChIInChI=1S/C20H23N3O3/c1-13-21-16(12-26-13)20(25)23-17-9-5-6-10-19(24)22-15(17)11-18(23)14-7-3-2-4-8-14/h2-4,7-8,12,15,17-18H,5-6,9-11H2,1H3,(H,22,24)/t15-,17+,18+/m1/s1
InChIKeyLPNALZJNRJEPGQ-NJAFHUGGSA-N
MW353.42 g/mol
LogP3.00
Rot. Bonds2

About (2S,3aR,9aS)-1-(2-methyl-1,3-oxazole-4-carbonyl)-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one

(2S,3aR,9aS)-1-(2-methyl-1,3-oxazole-4-carbonyl)-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (PubChem CID 110137625) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (2S,3aR,9aS)-1-(2-methyl-1,3-oxazole-4-carbonyl)-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(2S,3aR,9aS)-1-(2-methyl-1,3-oxazole-4-carbonyl)-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
PubChem CID110137625
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(2S,3aR,9aS)-1-(2-methyl-1,3-oxazole-4-carbonyl)-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESCc1nc(C(=O)N2[C@H](c3ccccc3)C[C@H]3NC(=O)CCCC[C@@H]32)co1
InChIInChI=1S/C20H23N3O3/c1-13-21-16(12-26-13)20(25)23-17-9-5-6-10-19(24)22-15(17)11-18(23)14-7-3-2-4-8-14/h2-4,7-8,12,15,17-18H,5-6,9-11H2,1H3,(H,22,24)/t15-,17+,18+/m1/s1
InChIKeyLPNALZJNRJEPGQ-NJAFHUGGSA-N
XLogP3.00
TPSA75.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,3aR,9aS)-1-(2-methyl-1,3-oxazole-4-carbonyl)-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3aR,9aS)-1-(2-methyl-1,3-oxazole-4-carbonyl)-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (2S,3aR,9aS)-1-(2-methyl-1,3-oxazole-4-carbonyl)-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (CID 110137625) is (2S,3aR,9aS)-1-(2-methyl-1,3-oxazole-4-carbonyl)-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (2S,3aR,9aS)-1-(2-methyl-1,3-oxazole-4-carbonyl)-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (2S,3aR,9aS)-1-(2-methyl-1,3-oxazole-4-carbonyl)-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is Cc1nc(C(=O)N2[C@H](c3ccccc3)C[C@H]3NC(=O)CCCC[C@@H]32)co1.
What is the InChIKey of (2S,3aR,9aS)-1-(2-methyl-1,3-oxazole-4-carbonyl)-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The InChIKey is LPNALZJNRJEPGQ-NJAFHUGGSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-13-21-16(12-26-13)20(25)23-17-9-5-6-10-19(24)22-15(17)11-18(23)14-7-3-2-4-8-14/h2-4,7-8,12,15,17-18H,5-6,9-11H2,1H3,(H,22,24)/t15-,17+,18+/m1/s1.
What are the key properties of (2S,3aR,9aS)-1-(2-methyl-1,3-oxazole-4-carbonyl)-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
(2S,3aR,9aS)-1-(2-methyl-1,3-oxazole-4-carbonyl)-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one has a molecular weight of 353.42 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,9aS)-1-(2-methyl-1,3-oxazole-4-carbonyl)-2-phenyl-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110137625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).