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

C14H19N3O2 — CID 124572102

IUPAC[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-amino-3-pyridinyl)methanone
SMILESNc1ccncc1C(=O)N1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C14H19N3O2/c15-11-5-6-16-9-10(11)14(18)17-7-8-19-13-4-2-1-3-12(13)17/h5-6,9,12-13H,1-4,7-8H2,(H2,15,16)/t12-,13-/m1/s1
InChIKeySXXKBZWDRFXKDD-CHWSQXEVSA-N
MW261.32 g/mol
LogP1.45
Rot. Bonds1

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

[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-amino-3-pyridinyl)methanone (PubChem CID 124572102) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-amino-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-amino-3-pyridinyl)methanone
PubChem CID124572102
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-amino-3-pyridinyl)methanone
SMILESNc1ccncc1C(=O)N1CCO[C@@H]2CCCC[C@H]21
InChIInChI=1S/C14H19N3O2/c15-11-5-6-16-9-10(11)14(18)17-7-8-19-13-4-2-1-3-12(13)17/h5-6,9,12-13H,1-4,7-8H2,(H2,15,16)/t12-,13-/m1/s1
InChIKeySXXKBZWDRFXKDD-CHWSQXEVSA-N
XLogP1.45
TPSA68.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(4-amino-3-pyridinyl)-(2-cyclopentylpyrrolidin-1-yl)methanone
CID 81242396
2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl-(4-amino-3-pyridinyl)methanone
CID 81245899
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-amino-5-methylphenyl)methanone
CID 62059666
(4-amino-3-pyridinyl)-(2-methylpiperidin-1-yl)methanone;hydrochloride
CID 120607916
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3,5-diaminophenyl)methanone
CID 61108164
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(2-hydrazinylphenyl)methanone
CID 62243127
(4-amino-3-pyridinyl)-(2,4-dimethylpiperidin-1-yl)methanone
CID 81240937
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-bromo-3-pyridinyl)methanone
CID 66462936
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-methyl-1H-pyrazol-4-yl)methanone
CID 62922896
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(5-bromo-3-pyridinyl)methanone
CID 47251098
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl(1H-pyrazol-5-yl)methanone
CID 56814323
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone;hydrochloride
CID 119999024

Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-amino-3-pyridinyl)methanone?
The IUPAC name of [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-amino-3-pyridinyl)methanone (CID 124572102) is [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-amino-3-pyridinyl)methanone.
What is the SMILES notation for [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-amino-3-pyridinyl)methanone?
The canonical SMILES for [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-amino-3-pyridinyl)methanone is Nc1ccncc1C(=O)N1CCO[C@@H]2CCCC[C@H]21.
What is the InChIKey of [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-amino-3-pyridinyl)methanone?
The InChIKey is SXXKBZWDRFXKDD-CHWSQXEVSA-N. The full InChI is InChI=1S/C14H19N3O2/c15-11-5-6-16-9-10(11)14(18)17-7-8-19-13-4-2-1-3-12(13)17/h5-6,9,12-13H,1-4,7-8H2,(H2,15,16)/t12-,13-/m1/s1.
What are the key properties of [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-amino-3-pyridinyl)methanone?
[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-amino-3-pyridinyl)methanone has a molecular weight of 261.32 g/mol, XLogP of 1.45, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(4-amino-3-pyridinyl)methanone is sourced from PubChem (CID 124572102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).