(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

IUPAC(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
SMILESCc1[nH]c2ccc(C(=O)N3CC[C@@H]4OCC(=O)N(C)[C@H]4C3)cc2c1C
InChIInChI=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
InChIKeyHTCJRRZEAKHCID-IRXDYDNUSA-N
MW341.41 g/mol
LogP1.86
Rot. Bonds1

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 CID110147248
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
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
SMILESCc1[nH]c2ccc(C(=O)N3CC[C@@H]4OCC(=O)N(C)[C@H]4C3)cc2c1C
InChIInChI=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
InChIKeyHTCJRRZEAKHCID-IRXDYDNUSA-N
XLogP1.86
TPSA65.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(2,3-dimethyl-1H-indol-5-yl)-(4-hydroxy-3-methylpiperidin-1-yl)methanone
CID 114680498
(2,3-dimethyl-1H-indol-5-yl)-(3-methoxypyrrolidin-1-yl)methanone
CID 103536921
[2-(1,4-dimethylimidazol-2-yl)morpholin-4-yl]-(2,3-dimethyl-1H-indol-5-yl)methanone
CID 155983479
(4aS,8aR)-4-methyl-6-[3-(trifluoromethyl)benzoyl]-5,7,8,8a-tetrahydro-4aH-pyrido[4,3-b][1,4]oxazin-3-one
CID 110135818
4-(2,3-dimethyl-1H-indole-5-carbonyl)-1-methylpiperazin-2-one
CID 64694144
(2,3-dimethyl-1H-indol-5-yl)-(3-methylpiperazin-1-yl)methanone
CID 65418753
(2,3-dimethyl-1H-indol-5-yl)-[(2R)-2-(4-fluorophenyl)morpholin-4-yl]methanone
CID 38372236
(2,3-dimethyl-1H-indol-5-yl)-(4-methylazepan-1-yl)methanone
CID 62046658
(3R)-1-(2,3-dimethyl-1H-indole-5-carbonyl)piperidine-3-carboxamide
CID 94784044
(2,3-dimethyl-1H-indol-5-yl)-(3-ethylpiperidin-1-yl)methanone
CID 43430156
(2,3-dimethyl-1H-indol-5-yl)-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 42958743
(2,3-dimethyl-1H-indol-5-yl)-thiomorpholin-4-ylmethanone
CID 43581955

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).