2-[2-[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenoxy]acetonitrile

C17H21N3O3 — CID 129485414

IUPAC2-[2-[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenoxy]acetonitrile
SMILESCN1CC[C@@H]2OCCN(C(=O)c3ccccc3OCC#N)[C@@H]2C1
InChIInChI=1S/C17H21N3O3/c1-19-8-6-16-14(12-19)20(9-11-23-16)17(21)13-4-2-3-5-15(13)22-10-7-18/h2-5,14,16H,6,8-12H2,1H3/t14-,16+/m1/s1
InChIKeyOTWSUIAZENGPHN-ZBFHGGJFSA-N
MW315.37 g/mol
LogP1.13
Rot. Bonds3

About 2-[2-[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenoxy]acetonitrile

2-[2-[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenoxy]acetonitrile (PubChem CID 129485414) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[2-[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenoxy]acetonitrile
PubChem CID129485414
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[2-[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenoxy]acetonitrile
SMILESCN1CC[C@@H]2OCCN(C(=O)c3ccccc3OCC#N)[C@@H]2C1
InChIInChI=1S/C17H21N3O3/c1-19-8-6-16-14(12-19)20(9-11-23-16)17(21)13-4-2-3-5-15(13)22-10-7-18/h2-5,14,16H,6,8-12H2,1H3/t14-,16+/m1/s1
InChIKeyOTWSUIAZENGPHN-ZBFHGGJFSA-N
XLogP1.13
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenoxy]acetonitrile with MolForge

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Related Compounds

2-[2-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenoxy]acetonitrile
CID 128964348
[(4aS,6R)-6-(hydroxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(2-phenylmethoxyphenyl)methanone
CID 154563997
[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(2-fluoro-6-methoxyphenyl)methanone
CID 129485599
[(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(5-methyl-1H-pyrazol-4-yl)methanone
CID 129486414
[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(3-methyl-1H-pyrrol-2-yl)methanone
CID 129486187
[(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(3-methyl-1H-pyrrol-2-yl)methanone
CID 129486185
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-methylphenyl)methanone
CID 128946457
[(4aS,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 129486069
[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(3-methylimidazol-4-yl)methanone
CID 129345073
[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(2-chloroimidazo[1,2-a]pyridin-3-yl)methanone
CID 129486455
[(4aR,8aR)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]methanone
CID 129486424
[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-naphthalen-1-ylmethanone
CID 98811849

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenoxy]acetonitrile?
The IUPAC name of 2-[2-[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenoxy]acetonitrile (CID 129485414) is 2-[2-[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[2-[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenoxy]acetonitrile is CN1CC[C@@H]2OCCN(C(=O)c3ccccc3OCC#N)[C@@H]2C1.
What is the InChIKey of 2-[2-[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenoxy]acetonitrile?
The InChIKey is OTWSUIAZENGPHN-ZBFHGGJFSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-19-8-6-16-14(12-19)20(9-11-23-16)17(21)13-4-2-3-5-15(13)22-10-7-18/h2-5,14,16H,6,8-12H2,1H3/t14-,16+/m1/s1.
What are the key properties of 2-[2-[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenoxy]acetonitrile?
2-[2-[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenoxy]acetonitrile has a molecular weight of 315.37 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-4-carbonyl]phenoxy]acetonitrile is sourced from PubChem (CID 129485414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).