6-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methylpyridine-3-carbonitrile

C16H19N3O2 — CID 97066130

IUPAC6-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methylpyridine-3-carbonitrile
SMILESCc1nc(C(=O)N2CCO[C@H]3CCCC[C@@H]32)ccc1C#N
InChIInChI=1S/C16H19N3O2/c1-11-12(10-17)6-7-13(18-11)16(20)19-8-9-21-15-5-3-2-4-14(15)19/h6-7,14-15H,2-5,8-9H2,1H3/t14-,15-/m0/s1
InChIKeyRSRJXFJYACXXOG-GJZGRUSLSA-N
MW285.35 g/mol
LogP2.05
Rot. Bonds1

About 6-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methylpyridine-3-carbonitrile

6-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methylpyridine-3-carbonitrile (PubChem CID 97066130) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 6-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methylpyridine-3-carbonitrile
PubChem CID97066130
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name6-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methylpyridine-3-carbonitrile
SMILESCc1nc(C(=O)N2CCO[C@H]3CCCC[C@@H]32)ccc1C#N
InChIInChI=1S/C16H19N3O2/c1-11-12(10-17)6-7-13(18-11)16(20)19-8-9-21-15-5-3-2-4-14(15)19/h6-7,14-15H,2-5,8-9H2,1H3/t14-,15-/m0/s1
InChIKeyRSRJXFJYACXXOG-GJZGRUSLSA-N
XLogP2.05
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methylpyridine-3-carbonitrile with MolForge

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Related Compounds

6-[2-(hydroxymethyl)azepane-1-carbonyl]-2-methylpyridine-3-carbonitrile
CID 116636076
6-[(2R)-2-(cyclohexylmethyl)pyrrolidine-1-carbonyl]-2-methylpyridine-3-carbonitrile
CID 97210921
2-methyl-6-[(2S)-2-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carbonyl]pyridine-3-carbonitrile
CID 95762363
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone;hydrochloride
CID 119999024
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-3-yl)methanone
CID 129370154
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone
CID 62240163
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-[6-(methylamino)-2-pyridinyl]methanone
CID 62240164
(2S,3aS,7aS)-1-(5-cyano-6-methylpyridine-2-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129467155
[(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
7-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-1-methylpyrido[2,3-d]pyrimidine-2,4-dione
CID 94103454
[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(6-pyrrolidin-1-ylpyridazin-3-yl)methanone
CID 94750784
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl)pyrazine-2-carboxylic acid
CID 120685131

Frequently Asked Questions

What is the IUPAC name of 6-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methylpyridine-3-carbonitrile (CID 97066130) is 6-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methylpyridine-3-carbonitrile is Cc1nc(C(=O)N2CCO[C@H]3CCCC[C@@H]32)ccc1C#N.
What is the InChIKey of 6-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methylpyridine-3-carbonitrile?
The InChIKey is RSRJXFJYACXXOG-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-11-12(10-17)6-7-13(18-11)16(20)19-8-9-21-15-5-3-2-4-14(15)19/h6-7,14-15H,2-5,8-9H2,1H3/t14-,15-/m0/s1.
What are the key properties of 6-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methylpyridine-3-carbonitrile?
6-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methylpyridine-3-carbonitrile has a molecular weight of 285.35 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonyl]-2-methylpyridine-3-carbonitrile is sourced from PubChem (CID 97066130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).