(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

C17H21N5O6 — CID 163333954

IUPAC(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
SMILESCc1cc2ncc(C(=O)N3C[C@@H]4OCCC(=O)N(C)[C@H]4C3)c(=O)n2[nH]1.O=CO
InChIInChI=1S/C16H19N5O4.CH2O2/c1-9-5-13-17-6-10(16(24)21(13)18-9)15(23)20-7-11-12(8-20)25-4-3-14(22)19(11)2;2-1-3/h5-6,11-12,18H,3-4,7-8H2,1-2H3;1H,(H,2,3)/t11-,12-;/m0./s1
InChIKeyWTGKPXXYIZMAJO-FXMYHANSSA-N
MW391.38 g/mol
LogP-0.90
Rot. Bonds1

About (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

(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 (PubChem CID 163333954) has the molecular formula C17H21N5O6 and a molecular weight of 391.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID163333954
Molecular FormulaC17H21N5O6
Molecular Weight391.38 g/mol
Exact Mass391.15
IUPAC Name(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
SMILESCc1cc2ncc(C(=O)N3C[C@@H]4OCCC(=O)N(C)[C@H]4C3)c(=O)n2[nH]1.O=CO
InChIInChI=1S/C16H19N5O4.CH2O2/c1-9-5-13-17-6-10(16(24)21(13)18-9)15(23)20-7-11-12(8-20)25-4-3-14(22)19(11)2;2-1-3/h5-6,11-12,18H,3-4,7-8H2,1-2H3;1H,(H,2,3)/t11-,12-;/m0./s1
InChIKeyWTGKPXXYIZMAJO-FXMYHANSSA-N
XLogP-0.90
TPSA137.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 5-0.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
CID 154817953
2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepine-3-carbonyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 157012573
6-[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 155494633
(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
(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
6-[(2R,3S)-3-(2-chlorophenyl)-2-(hydroxymethyl)morpholine-4-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one;formic acid
CID 155972217
6-[(4aR,7aR)-4-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonyl]-2-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 97158825
6-[(1R,5S)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 133117171
2-methyl-6-[(2S)-2-[2-(2-oxopyrrolidin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98268255
(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
2-methyl-6-[(5S)-3-methyl-5-(2-methylpropyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl]-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 164696162
2-(2-methyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl)-7-propan-2-yl-2,7-diazaspiro[4.5]decan-6-one
CID 72898379

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc2ncc(C(=O)N3C[C@@H]4OCCC(=O)N(C)[C@H]4C3)c(=O)n2[nH]1.O=CO.
What is the InChIKey of (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?
The InChIKey is WTGKPXXYIZMAJO-FXMYHANSSA-N. The full InChI is InChI=1S/C16H19N5O4.CH2O2/c1-9-5-13-17-6-10(16(24)21(13)18-9)15(23)20-7-11-12(8-20)25-4-3-14(22)19(11)2;2-1-3/h5-6,11-12,18H,3-4,7-8H2,1-2H3;1H,(H,2,3)/t11-,12-;/m0./s1.
What are the key properties of (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?
(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 has a molecular weight of 391.38 g/mol, XLogP of -0.90, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 163333954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).