(2S)-1-[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenylethanone

C17H24N2O3 — CID 99852708

IUPAC(2S)-1-[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenylethanone
SMILESCO[C@@H]1CC[C@@H]2OCCN(C(=O)[C@@H](N)c3ccccc3)[C@@H]2C1
InChIInChI=1S/C17H24N2O3/c1-21-13-7-8-15-14(11-13)19(9-10-22-15)17(20)16(18)12-5-3-2-4-6-12/h2-6,13-16H,7-11,18H2,1H3/t13-,14-,15+,16+/m1/s1
InChIKeyDYHYNHMNIUWZFW-WCVJEAGWSA-N
MW304.39 g/mol
LogP1.48
Rot. Bonds3

About (2S)-1-[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenylethanone

(2S)-1-[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenylethanone (PubChem CID 99852708) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is (2S)-1-[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenylethanone.

Molecular Properties

Compound Name(2S)-1-[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenylethanone
PubChem CID99852708
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name(2S)-1-[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenylethanone
SMILESCO[C@@H]1CC[C@@H]2OCCN(C(=O)[C@@H](N)c3ccccc3)[C@@H]2C1
InChIInChI=1S/C17H24N2O3/c1-21-13-7-8-15-14(11-13)19(9-10-22-15)17(20)16(18)12-5-3-2-4-6-12/h2-6,13-16H,7-11,18H2,1H3/t13-,14-,15+,16+/m1/s1
InChIKeyDYHYNHMNIUWZFW-WCVJEAGWSA-N
XLogP1.48
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenylethanone with MolForge

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Launch Full Analysis

Related Compounds

2-amino-1-(3-cyclopropylmorpholin-4-yl)-2-phenylethanone
CID 91660196
(2S)-2-amino-1-[(2S,3S)-2,3-dimethylmorpholin-4-yl]-2-phenylethanone
CID 129436950
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-2-phenylethanone
CID 61156075
1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-2-amino-2-(4-methylphenyl)ethanone;hydrochloride
CID 120667541
1-[(4aS,6R,8aR)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-methylphenyl)ethanone
CID 97242562
1-[(4aR,6S,8aR)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-methylphenyl)ethanone
CID 99108063
[(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(2,3,5,6-tetrafluorophenyl)methanone
CID 124840951
2-amino-1-(2-azabicyclo[4.1.0]heptan-2-yl)-2-phenylethanone
CID 117045936
(2R)-2-amino-1-(2-cyclohexylpyrrolidin-1-yl)-2-phenylethanone
CID 61164920
2-amino-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylethanone
CID 60945116
(2S)-2-amino-1-(4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-phenylethanone
CID 104897452
[(4aS,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(1H-indol-7-yl)methanone
CID 124776837

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenylethanone?
The IUPAC name of (2S)-1-[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenylethanone (CID 99852708) is (2S)-1-[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenylethanone.
What is the SMILES notation for (2S)-1-[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenylethanone?
The canonical SMILES for (2S)-1-[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenylethanone is CO[C@@H]1CC[C@@H]2OCCN(C(=O)[C@@H](N)c3ccccc3)[C@@H]2C1.
What is the InChIKey of (2S)-1-[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenylethanone?
The InChIKey is DYHYNHMNIUWZFW-WCVJEAGWSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-21-13-7-8-15-14(11-13)19(9-10-22-15)17(20)16(18)12-5-3-2-4-6-12/h2-6,13-16H,7-11,18H2,1H3/t13-,14-,15+,16+/m1/s1.
What are the key properties of (2S)-1-[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenylethanone?
(2S)-1-[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenylethanone has a molecular weight of 304.39 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-amino-2-phenylethanone is sourced from PubChem (CID 99852708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).