3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one;formic acid

C19H25N5O7 — CID 171321940

IUPAC3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one;formic acid
SMILESO=C1CN(C(=O)[C@H]2CC[C@H]3OCCN(C(=O)c4ncc[nH]c4=O)[C@@H]3C2)CCN1.O=CO
InChIInChI=1S/C18H23N5O5.CH2O2/c24-14-10-22(6-5-19-14)17(26)11-1-2-13-12(9-11)23(7-8-28-13)18(27)15-16(25)21-4-3-20-15;2-1-3/h3-4,11-13H,1-2,5-10H2,(H,19,24)(H,21,25);1H,(H,2,3)/t11-,12+,13+;/m0./s1
InChIKeyXYYVVZMYESVCPD-LUHWTZLKSA-N
MW435.44 g/mol
LogP-1.56
Rot. Bonds2

About 3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one;formic acid

3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one;formic acid (PubChem CID 171321940) has the molecular formula C19H25N5O7 and a molecular weight of 435.44 g/mol. Its IUPAC name is 3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one;formic acid.

Molecular Properties

Compound Name3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one;formic acid
PubChem CID171321940
Molecular FormulaC19H25N5O7
Molecular Weight435.44 g/mol
Exact Mass435.18
IUPAC Name3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one;formic acid
SMILESO=C1CN(C(=O)[C@H]2CC[C@H]3OCCN(C(=O)c4ncc[nH]c4=O)[C@@H]3C2)CCN1.O=CO
InChIInChI=1S/C18H23N5O5.CH2O2/c24-14-10-22(6-5-19-14)17(26)11-1-2-13-12(9-11)23(7-8-28-13)18(27)15-16(25)21-4-3-20-15;2-1-3/h3-4,11-13H,1-2,5-10H2,(H,19,24)(H,21,25);1H,(H,2,3)/t11-,12+,13+;/m0./s1
InChIKeyXYYVVZMYESVCPD-LUHWTZLKSA-N
XLogP-1.56
TPSA162.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 5-1.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one;formic acid with MolForge

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Related Compounds

3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one
CID 166623846
4-[(4aR,6S,8aR)-4-(pyridine-4-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-6-carbonyl]-1,4-diazepan-2-one;formic acid
CID 163341644
[(4aR,6S,8aR)-4-(1H-imidazole-2-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-[(1S,5R)-6-[(dimethylamino)methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methanone;formic acid
CID 163340654
3-(3-oxopiperazine-1-carbonyl)cyclopentane-1-carboxylic acid
CID 103549664
4-(3-aminocyclopentanecarbonyl)piperazin-2-one
CID 66030479
3-[(2S,3S)-2-[(dimethylamino)methyl]-3-(1-methylpyrazol-4-yl)morpholine-4-carbonyl]-1H-pyrazin-2-one;formic acid
CID 155938692
3-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholine-4-carbonyl]-1H-pyrazin-2-one
CID 155502177
4-(oxetane-2-carbonyl)piperazin-2-one
CID 126989346
[(4aR,6S,8aR)-4-(pyrazolo[1,5-a]pyridine-5-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-6-yl]-pyrrolidin-1-ylmethanone
CID 156583777
4-(1-pyrimidin-2-ylpiperidine-4-carbonyl)piperazin-2-one
CID 110090146
4-[(3S)-pyrrolidine-3-carbonyl]piperazin-2-one
CID 94915607
[(4aR,6S,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazin-6-yl]-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)methanone
CID 155493695

Frequently Asked Questions

What is the IUPAC name of 3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one;formic acid?
The IUPAC name of 3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one;formic acid (CID 171321940) is 3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one;formic acid.
What is the SMILES notation for 3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one;formic acid?
The canonical SMILES for 3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one;formic acid is O=C1CN(C(=O)[C@H]2CC[C@H]3OCCN(C(=O)c4ncc[nH]c4=O)[C@@H]3C2)CCN1.O=CO.
What is the InChIKey of 3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one;formic acid?
The InChIKey is XYYVVZMYESVCPD-LUHWTZLKSA-N. The full InChI is InChI=1S/C18H23N5O5.CH2O2/c24-14-10-22(6-5-19-14)17(26)11-1-2-13-12(9-11)23(7-8-28-13)18(27)15-16(25)21-4-3-20-15;2-1-3/h3-4,11-13H,1-2,5-10H2,(H,19,24)(H,21,25);1H,(H,2,3)/t11-,12+,13+;/m0./s1.
What are the key properties of 3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one;formic acid?
3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one;formic acid has a molecular weight of 435.44 g/mol, XLogP of -1.56, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4aR,6S,8aR)-6-(3-oxopiperazine-1-carbonyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1H-pyrazin-2-one;formic acid is sourced from PubChem (CID 171321940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).