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

C17H21N3O3 — CID 128964348

IUPAC2-[2-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenoxy]acetonitrile
SMILESCN1CCOC2CCN(C(=O)c3ccccc3OCC#N)CC21
InChIInChI=1S/C17H21N3O3/c1-19-9-11-23-16-6-8-20(12-14(16)19)17(21)13-4-2-3-5-15(13)22-10-7-18/h2-5,14,16H,6,8-12H2,1H3
InChIKeyZMEIXLNAPXWBFB-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.13
Rot. Bonds3

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

2-[2-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenoxy]acetonitrile (PubChem CID 128964348) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[2-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenoxy]acetonitrile
PubChem CID128964348
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name2-[2-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenoxy]acetonitrile
SMILESCN1CCOC2CCN(C(=O)c3ccccc3OCC#N)CC21
InChIInChI=1S/C17H21N3O3/c1-19-9-11-23-16-6-8-20(12-14(16)19)17(21)13-4-2-3-5-15(13)22-10-7-18/h2-5,14,16H,6,8-12H2,1H3
InChIKeyZMEIXLNAPXWBFB-UHFFFAOYSA-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-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenoxy]acetonitrile with MolForge

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Related Compounds

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
[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4,5-dimethoxy-2-methylphenyl)methanone
CID 129350637
(3,4-dimethoxyphenyl)-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl)methanone
CID 128974421
[(4aS,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[2-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 129483703
(3-bromo-2-pyridinyl)-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl)methanone
CID 128974411
[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(1-methylpyrazol-3-yl)methanone
CID 124813293
(4-cyclopropyl-2-methylpyrimidin-5-yl)-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl)methanone
CID 128969774
2-[2-[(6S)-6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]phenoxy]acetonitrile
CID 129484788
2-[2-[6-(methoxymethyl)-2,2-dimethylmorpholine-4-carbonyl]phenoxy]acetonitrile
CID 128978705
[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylthiophen-2-yl)methanone
CID 124806600
(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl)-[3-(trifluoromethyl)-2-pyridinyl]methanone
CID 128974482
[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-[3-(trifluoromethyl)-4-pyridinyl]methanone
CID 129483801

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenoxy]acetonitrile?
The IUPAC name of 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) is 2-[2-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenoxy]acetonitrile?
The canonical SMILES for 2-[2-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenoxy]acetonitrile is CN1CCOC2CCN(C(=O)c3ccccc3OCC#N)CC21.
What is the InChIKey of 2-[2-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenoxy]acetonitrile?
The InChIKey is ZMEIXLNAPXWBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-19-9-11-23-16-6-8-20(12-14(16)19)17(21)13-4-2-3-5-15(13)22-10-7-18/h2-5,14,16H,6,8-12H2,1H3.
What are the key properties of 2-[2-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenoxy]acetonitrile?
2-[2-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-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-(4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl)phenoxy]acetonitrile is sourced from PubChem (CID 128964348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).