(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

C18H26N4O6 — CID 163333401

IUPAC(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
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)N1C[C@@H]2OCCC(=O)N(C)[C@H]2C1.O=CO
InChIInChI=1S/C17H24N4O4.CH2O2/c1-10-12(11(2)19-17(24)18-10)4-5-16(23)21-8-13-14(9-21)25-7-6-15(22)20(13)3;2-1-3/h13-14H,4-9H2,1-3H3,(H,18,19,24);1H,(H,2,3)/t13-,14-;/m0./s1
InChIKeyOEWWBTGAWDFGMS-IODNYQNNSA-N
MW394.43 g/mol
LogP-0.52
Rot. Bonds3

About (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

(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 (PubChem CID 163333401) has the molecular formula C18H26N4O6 and a molecular weight of 394.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163333401
Molecular FormulaC18H26N4O6
Molecular Weight394.43 g/mol
Exact Mass394.19
IUPAC Name(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
SMILESCc1nc(=O)[nH]c(C)c1CCC(=O)N1C[C@@H]2OCCC(=O)N(C)[C@H]2C1.O=CO
InChIInChI=1S/C17H24N4O4.CH2O2/c1-10-12(11(2)19-17(24)18-10)4-5-16(23)21-8-13-14(9-21)25-7-6-15(22)20(13)3;2-1-3/h13-14H,4-9H2,1-3H3,(H,18,19,24);1H,(H,2,3)/t13-,14-;/m0./s1
InChIKeyOEWWBTGAWDFGMS-IODNYQNNSA-N
XLogP-0.52
TPSA132.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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
CID 154816866
(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
(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
ethyl 4-[(5aS,8aS)-5-methyl-4-oxo-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepine-7-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 154820815
(4aR,6S,8aR)-4-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]-N-methyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carboxamide
CID 156586775
4,6-dimethyl-5-[3-oxo-3-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)propyl]-1H-pyrimidin-2-one
CID 75437393
4,6-dimethyl-5-[3-oxo-3-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl]-1H-pyrimidin-2-one
CID 95188207
(5aS,8aS)-5-methyl-7-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one;formic acid
CID 163333954
5-[3-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 95721623
5-[3-[3-(imidazol-1-ylmethyl)piperidin-1-yl]-3-oxopropyl]-4,6-dimethyl-1H-pyrimidin-2-one
CID 70727298
4,6-dimethyl-5-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-pyrimidin-2-one
CID 60692369
2-[(3R)-4-[3-(4,6-dimethyl-2-oxo-1H-pyrimidin-5-yl)propanoyl]morpholin-3-yl]-N-propylacetamide
CID 95895680

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc(=O)[nH]c(C)c1CCC(=O)N1C[C@@H]2OCCC(=O)N(C)[C@H]2C1.O=CO.
What is the InChIKey of (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?
The InChIKey is OEWWBTGAWDFGMS-IODNYQNNSA-N. The full InChI is InChI=1S/C17H24N4O4.CH2O2/c1-10-12(11(2)19-17(24)18-10)4-5-16(23)21-8-13-14(9-21)25-7-6-15(22)20(13)3;2-1-3/h13-14H,4-9H2,1-3H3,(H,18,19,24);1H,(H,2,3)/t13-,14-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 394.43 g/mol, XLogP of -0.52, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163333401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).