3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-hydrazinyl-2-pyridinyl)methanone

C13H18N4O2 — CID 62249793

IUPAC3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-hydrazinyl-2-pyridinyl)methanone
SMILESNNc1ccnc(C(=O)N2CCOC3CCCC32)c1
InChIInChI=1S/C13H18N4O2/c14-16-9-4-5-15-10(8-9)13(18)17-6-7-19-12-3-1-2-11(12)17/h4-5,8,11-12H,1-3,6-7,14H2,(H,15,16)
InChIKeyFOBORKFTQVQRAK-UHFFFAOYSA-N
MW262.31 g/mol
LogP0.76
Rot. Bonds2

About 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-hydrazinyl-2-pyridinyl)methanone

3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-hydrazinyl-2-pyridinyl)methanone (PubChem CID 62249793) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-hydrazinyl-2-pyridinyl)methanone.

Molecular Properties

Compound Name3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-hydrazinyl-2-pyridinyl)methanone
PubChem CID62249793
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-hydrazinyl-2-pyridinyl)methanone
SMILESNNc1ccnc(C(=O)N2CCOC3CCCC32)c1
InChIInChI=1S/C13H18N4O2/c14-16-9-4-5-15-10(8-9)13(18)17-6-7-19-12-3-1-2-11(12)17/h4-5,8,11-12H,1-3,6-7,14H2,(H,15,16)
InChIKeyFOBORKFTQVQRAK-UHFFFAOYSA-N
XLogP0.76
TPSA80.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-hydrazinyl-2-pyridinyl)methanone
CID 65322440
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-hydrazinylpyridazin-3-yl)methanone
CID 62242764
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone
CID 62240163
[4-(dimethylamino)piperidin-1-yl]-(4-hydrazinyl-2-pyridinyl)methanone
CID 62243583
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107369466
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrazine-2-carboxylic acid
CID 120685131
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-hydrazinylphenyl)methanone
CID 62243127
N-[2-(3,4a,5,6,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-4-carbonyl)-4-pyridinyl]-5-methyloxolane-2-carboxamide
CID 166159274
(4-hydrazinyl-2-pyridinyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 62234119
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[6-(methylamino)-2-pyridinyl]methanone
CID 62240164
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(4-hydrazinyl-6-methyl-3-pyridinyl)methanone
CID 81240062
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(1H-pyrazol-5-yl)methanone
CID 56814323

Frequently Asked Questions

What is the IUPAC name of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-hydrazinyl-2-pyridinyl)methanone?
The IUPAC name of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-hydrazinyl-2-pyridinyl)methanone (CID 62249793) is 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-hydrazinyl-2-pyridinyl)methanone.
What is the SMILES notation for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-hydrazinyl-2-pyridinyl)methanone?
The canonical SMILES for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-hydrazinyl-2-pyridinyl)methanone is NNc1ccnc(C(=O)N2CCOC3CCCC32)c1.
What is the InChIKey of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-hydrazinyl-2-pyridinyl)methanone?
The InChIKey is FOBORKFTQVQRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O2/c14-16-9-4-5-15-10(8-9)13(18)17-6-7-19-12-3-1-2-11(12)17/h4-5,8,11-12H,1-3,6-7,14H2,(H,15,16).
What are the key properties of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-hydrazinyl-2-pyridinyl)methanone?
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-hydrazinyl-2-pyridinyl)methanone has a molecular weight of 262.31 g/mol, XLogP of 0.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-hydrazinyl-2-pyridinyl)methanone is sourced from PubChem (CID 62249793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).