(4aS,8aS)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one

C₁₉H₂₃N₃O₃ — CID 110147248

About (4aS,8aS)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one

(4aS,8aS)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one (PubChem CID 110147248) has the molecular formula C₁₉H₂₃N₃O₃ and a molecular weight of 341.41 g/mol. Its IUPAC name is (4aS,8aS)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: (4aS,8aS)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
• PubChem CID: 110147248
• Molecular Formula: C₁₉H₂₃N₃O₃
• Molecular Weight: 341.41 g/mol
• Exact Mass: 341.17
• IUPAC Name: (4aS,8aS)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
• SMILES: Cc1[nH]c2ccc(C(=O)N3CC[C@@H]4OCC(=O)N(C)[C@H]4C3)cc2c1C
• InChI: InChI=1S/C19H23N3O3/c1-11-12(2)20-15-5-4-13(8-14(11)15)19(24)22-7-6-17-16(9-22)21(3)18(23)10-25-17/h4-5,8,16-17,20H,6-7,9-10H2,1-3H3/t16-,17-/m0/s1
• InChIKey: HTCJRRZEAKHCID-IRXDYDNUSA-N
• XLogP: 1.86
• TPSA: 65.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.41
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one?

The IUPAC name of (4aS,8aS)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one (CID 110147248) is (4aS,8aS)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one.

What is the SMILES notation for (4aS,8aS)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one?

The canonical SMILES for (4aS,8aS)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one is Cc1[nH]c2ccc(C(=O)N3CC[C@@H]4OCC(=O)N(C)[C@H]4C3)cc2c1C.

What is the InChIKey of (4aS,8aS)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one?

The InChIKey is HTCJRRZEAKHCID-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H23N3O3/c1-11-12(2)20-15-5-4-13(8-14(11)15)19(24)22-7-6-17-16(9-22)21(3)18(23)10-25-17/h4-5,8,16-17,20H,6-7,9-10H2,1-3H3/t16-,17-/m0/s1.

What are the key properties of (4aS,8aS)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one?

(4aS,8aS)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one has a molecular weight of 341.41 g/mol, XLogP of 1.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS,8aS)-6-(2,3-dimethyl-1H-indole-5-carbonyl)-4-methyl-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one is sourced from PubChem (CID 110147248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 110147248 — identifiers, structure, computed properties (public domain)

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