(5aS,8aS)-5-benzyl-7-(4-fluorobenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one

C21H21FN2O3 — CID 154567641

IUPAC(5aS,8aS)-5-benzyl-7-(4-fluorobenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESO=C(c1ccc(F)cc1)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C21H21FN2O3/c22-17-8-6-16(7-9-17)21(26)23-13-18-19(14-23)27-11-10-20(25)24(18)12-15-4-2-1-3-5-15/h1-9,18-19H,10-14H2/t18-,19-/m0/s1
InChIKeyMNVCYHGDBGBSLC-OALUTQOASA-N
MW368.41 g/mol
LogP2.47
Rot. Bonds3

About (5aS,8aS)-5-benzyl-7-(4-fluorobenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one

(5aS,8aS)-5-benzyl-7-(4-fluorobenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 154567641) has the molecular formula C21H21FN2O3 and a molecular weight of 368.41 g/mol. Its IUPAC name is (5aS,8aS)-5-benzyl-7-(4-fluorobenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(5aS,8aS)-5-benzyl-7-(4-fluorobenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID154567641
Molecular FormulaC21H21FN2O3
Molecular Weight368.41 g/mol
Exact Mass368.15
IUPAC Name(5aS,8aS)-5-benzyl-7-(4-fluorobenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESO=C(c1ccc(F)cc1)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C21H21FN2O3/c22-17-8-6-16(7-9-17)21(26)23-13-18-19(14-23)27-11-10-20(25)24(18)12-15-4-2-1-3-5-15/h1-9,18-19H,10-14H2/t18-,19-/m0/s1
InChIKeyMNVCYHGDBGBSLC-OALUTQOASA-N
XLogP2.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (5aS,8aS)-5-benzyl-7-(4-fluorobenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-5-benzyl-7-(4-fluorobenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The IUPAC name of (5aS,8aS)-5-benzyl-7-(4-fluorobenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 154567641) is (5aS,8aS)-5-benzyl-7-(4-fluorobenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.
What is the SMILES notation for (5aS,8aS)-5-benzyl-7-(4-fluorobenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The canonical SMILES for (5aS,8aS)-5-benzyl-7-(4-fluorobenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is O=C(c1ccc(F)cc1)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1.
What is the InChIKey of (5aS,8aS)-5-benzyl-7-(4-fluorobenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is MNVCYHGDBGBSLC-OALUTQOASA-N. The full InChI is InChI=1S/C21H21FN2O3/c22-17-8-6-16(7-9-17)21(26)23-13-18-19(14-23)27-11-10-20(25)24(18)12-15-4-2-1-3-5-15/h1-9,18-19H,10-14H2/t18-,19-/m0/s1.
What are the key properties of (5aS,8aS)-5-benzyl-7-(4-fluorobenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-5-benzyl-7-(4-fluorobenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 368.41 g/mol, XLogP of 2.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-5-benzyl-7-(4-fluorobenzoyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 154567641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).