2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone;hydrochloride

C14H20ClN3O2 — CID 119999024

IUPAC2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone;hydrochloride
SMILESCl.Nc1cccc(C(=O)N2CCOC3CCCCC32)n1
InChIInChI=1S/C14H19N3O2.ClH/c15-13-7-3-4-10(16-13)14(18)17-8-9-19-12-6-2-1-5-11(12)17;/h3-4,7,11-12H,1-2,5-6,8-9H2,(H2,15,16);1H
InChIKeySZJYXQKIPVDKNO-UHFFFAOYSA-N
MW297.79 g/mol
LogP1.87
Rot. Bonds1

About 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone;hydrochloride

2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone;hydrochloride (PubChem CID 119999024) has the molecular formula C14H20ClN3O2 and a molecular weight of 297.79 g/mol. Its IUPAC name is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone;hydrochloride.

Molecular Properties

Compound Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone;hydrochloride
PubChem CID119999024
Molecular FormulaC14H20ClN3O2
Molecular Weight297.79 g/mol
Exact Mass297.12
IUPAC Name2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone;hydrochloride
SMILESCl.Nc1cccc(C(=O)N2CCOC3CCCCC32)n1
InChIInChI=1S/C14H19N3O2.ClH/c15-13-7-3-4-10(16-13)14(18)17-8-9-19-12-6-2-1-5-11(12)17;/h3-4,7,11-12H,1-2,5-6,8-9H2,(H2,15,16);1H
InChIKeySZJYXQKIPVDKNO-UHFFFAOYSA-N
XLogP1.87
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.79
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone;hydrochloride with MolForge

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Related Compounds

3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone
CID 62240163
(6-amino-2-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone;hydrochloride
CID 119999048
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-(3-aminophenyl)methanone
CID 54906161
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methylimidazo[1,2-a]pyridin-2-yl)methanone
CID 94102823
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-(6-hydrazinylpyridazin-3-yl)methanone
CID 62242764
6-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methylpyridine-3-carbonitrile
CID 97066130
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3,5-diaminophenyl)methanone
CID 61108164
(6-amino-2-pyridinyl)-[(2S,4S)-2,4-dimethylpiperidin-1-yl]methanone
CID 94400305
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-[4-(aminomethyl)phenyl]methanone
CID 60947041
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-amino-3-pyridinyl)methanone
CID 124572102

Frequently Asked Questions

What is the IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone;hydrochloride?
The IUPAC name of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone;hydrochloride (CID 119999024) is 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone;hydrochloride.
What is the SMILES notation for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone;hydrochloride?
The canonical SMILES for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone;hydrochloride is Cl.Nc1cccc(C(=O)N2CCOC3CCCCC32)n1.
What is the InChIKey of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone;hydrochloride?
The InChIKey is SZJYXQKIPVDKNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2.ClH/c15-13-7-3-4-10(16-13)14(18)17-8-9-19-12-6-2-1-5-11(12)17;/h3-4,7,11-12H,1-2,5-6,8-9H2,(H2,15,16);1H.
What are the key properties of 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone;hydrochloride?
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone;hydrochloride has a molecular weight of 297.79 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone;hydrochloride is sourced from PubChem (CID 119999024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).