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

C23H23N3O3 — CID 154569571

IUPAC(5aS,8aS)-5-benzyl-7-(1H-indole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESO=C(c1cccc2[nH]ccc12)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C23H23N3O3/c27-22-10-12-29-21-15-25(14-20(21)26(22)13-16-5-2-1-3-6-16)23(28)18-7-4-8-19-17(18)9-11-24-19/h1-9,11,20-21,24H,10,12-15H2/t20-,21-/m0/s1
InChIKeyDUEFYANGHSNICK-SFTDATJTSA-N
MW389.45 g/mol
LogP2.81
Rot. Bonds3

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

(5aS,8aS)-5-benzyl-7-(1H-indole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (PubChem CID 154569571) has the molecular formula C23H23N3O3 and a molecular weight of 389.45 g/mol. Its IUPAC name is (5aS,8aS)-5-benzyl-7-(1H-indole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one.

Molecular Properties

Compound Name(5aS,8aS)-5-benzyl-7-(1H-indole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
PubChem CID154569571
Molecular FormulaC23H23N3O3
Molecular Weight389.45 g/mol
Exact Mass389.17
IUPAC Name(5aS,8aS)-5-benzyl-7-(1H-indole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
SMILESO=C(c1cccc2[nH]ccc12)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1
InChIInChI=1S/C23H23N3O3/c27-22-10-12-29-21-15-25(14-20(21)26(22)13-16-5-2-1-3-6-16)23(28)18-7-4-8-19-17(18)9-11-24-19/h1-9,11,20-21,24H,10,12-15H2/t20-,21-/m0/s1
InChIKeyDUEFYANGHSNICK-SFTDATJTSA-N
XLogP2.81
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(5aS,8aS)-5-benzyl-7-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154817464
(5aS,8aS)-5-benzyl-7-([1,2,4]triazolo[4,3-a]pyridine-8-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154571757
(5aS,8aS)-5-benzyl-7-(1H-pyrazole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 155495238
(5aS,8aS)-5-benzyl-7-[4-(1H-pyrazol-4-yl)butanoyl]-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 155500735
(5aS,8aS)-5-benzyl-7-(2-oxo-2-piperidin-1-ylethyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154819072
N-[3-[(5aS,8aS)-5-benzyl-4-oxo-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-7-yl]-3-oxopropyl]methanesulfonamide
CID 154564499
(3-aminoazetidin-1-yl)-(1H-indol-4-yl)methanone
CID 65245171
(2-ethylmorpholin-4-yl)-(1H-indol-4-yl)methanone
CID 43582924
(5aS,8aS)-5-methyl-7-(2-oxo-1H-quinoline-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 155508788
(4-benzylpiperidin-1-yl)-(1H-indol-4-yl)methanone
CID 112828614
(4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775203
2-[4-(1H-indole-4-carbonyl)morpholin-2-yl]acetic acid
CID 66434575

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-5-benzyl-7-(1H-indole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The IUPAC name of (5aS,8aS)-5-benzyl-7-(1H-indole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one (CID 154569571) is (5aS,8aS)-5-benzyl-7-(1H-indole-4-carbonyl)-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-(1H-indole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The canonical SMILES for (5aS,8aS)-5-benzyl-7-(1H-indole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is O=C(c1cccc2[nH]ccc12)N1C[C@@H]2OCCC(=O)N(Cc3ccccc3)[C@H]2C1.
What is the InChIKey of (5aS,8aS)-5-benzyl-7-(1H-indole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
The InChIKey is DUEFYANGHSNICK-SFTDATJTSA-N. The full InChI is InChI=1S/C23H23N3O3/c27-22-10-12-29-21-15-25(14-20(21)26(22)13-16-5-2-1-3-6-16)23(28)18-7-4-8-19-17(18)9-11-24-19/h1-9,11,20-21,24H,10,12-15H2/t20-,21-/m0/s1.
What are the key properties of (5aS,8aS)-5-benzyl-7-(1H-indole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one?
(5aS,8aS)-5-benzyl-7-(1H-indole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one has a molecular weight of 389.45 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-5-benzyl-7-(1H-indole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one is sourced from PubChem (CID 154569571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).