(5aS,8aS)-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid

C21H26N4O6 — CID 155972480

IUPAC(5aS,8aS)-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid
SMILESCOc1nc2ccccc2nc1CCC(=O)N1C[C@@H]2OCCC(=O)N(C)[C@H]2C1.O=CO
InChIInChI=1S/C20H24N4O4.CH2O2/c1-23-16-11-24(12-17(16)28-10-9-18(23)25)19(26)8-7-15-20(27-2)22-14-6-4-3-5-13(14)21-15;2-1-3/h3-6,16-17H,7-12H2,1-2H3;1H,(H,2,3)/t16-,17-;/m0./s1
InChIKeyUSNSKGPUYYDNMH-QJHJCNPRSA-N
MW430.46 g/mol
LogP0.73
Rot. Bonds4

About (5aS,8aS)-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid

(5aS,8aS)-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid (PubChem CID 155972480) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is (5aS,8aS)-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid.

Molecular Properties

Compound Name(5aS,8aS)-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid
PubChem CID155972480
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name(5aS,8aS)-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid
SMILESCOc1nc2ccccc2nc1CCC(=O)N1C[C@@H]2OCCC(=O)N(C)[C@H]2C1.O=CO
InChIInChI=1S/C20H24N4O4.CH2O2/c1-23-16-11-24(12-17(16)28-10-9-18(23)25)19(26)8-7-15-20(27-2)22-14-6-4-3-5-13(14)21-15;2-1-3/h3-6,16-17H,7-12H2,1-2H3;1H,(H,2,3)/t16-,17-;/m0./s1
InChIKeyUSNSKGPUYYDNMH-QJHJCNPRSA-N
XLogP0.73
TPSA122.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (5aS,8aS)-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid with MolForge

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Related Compounds

(5aS,8aS)-7-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid
CID 163333401
(5aS,8aS)-7-[3-(6-fluoro-1H-benzimidazol-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154566869
1-(azepan-1-yl)-3-(3-methoxyquinoxalin-2-yl)propan-1-one
CID 163338550
3-(3-methoxyquinoxalin-2-yl)-1-piperidin-1-ylpropan-1-one
CID 6461182
3-(3-methoxyquinoxalin-2-yl)-1-[(3S)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 92625835
(5aS,8aS)-7-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154816866
1-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-2-methyl-1,4-diazepan-5-one
CID 91837017
1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one
CID 135106634
(5aS,8aS)-7-(5-methoxy-1,2-dimethylindole-3-carbonyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154564046
(5aS,8aS)-7-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-5-benzyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 155496737
(5aS,8aS)-7-(3,4-difluorobenzoyl)-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154568012
1-[2-(hydroxymethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-(3-methoxyquinoxalin-2-yl)propan-1-one
CID 90653167

Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid?
The IUPAC name of (5aS,8aS)-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid (CID 155972480) is (5aS,8aS)-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid.
What is the SMILES notation for (5aS,8aS)-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid?
The canonical SMILES for (5aS,8aS)-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid is COc1nc2ccccc2nc1CCC(=O)N1C[C@@H]2OCCC(=O)N(C)[C@H]2C1.O=CO.
What is the InChIKey of (5aS,8aS)-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid?
The InChIKey is USNSKGPUYYDNMH-QJHJCNPRSA-N. The full InChI is InChI=1S/C20H24N4O4.CH2O2/c1-23-16-11-24(12-17(16)28-10-9-18(23)25)19(26)8-7-15-20(27-2)22-14-6-4-3-5-13(14)21-15;2-1-3/h3-6,16-17H,7-12H2,1-2H3;1H,(H,2,3)/t16-,17-;/m0./s1.
What are the key properties of (5aS,8aS)-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid?
(5aS,8aS)-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid has a molecular weight of 430.46 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-[3-(3-methoxyquinoxalin-2-yl)propanoyl]-5-methyl-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid is sourced from PubChem (CID 155972480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).