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

C18H25NO3 — CID 97242562

IUPAC1-[(4aS,6R,8aR)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-methylphenyl)ethanone
SMILESCO[C@@H]1CC[C@H]2OCCN(C(=O)Cc3cccc(C)c3)[C@H]2C1
InChIInChI=1S/C18H25NO3/c1-13-4-3-5-14(10-13)11-18(20)19-8-9-22-17-7-6-15(21-2)12-16(17)19/h3-5,10,15-17H,6-9,11-12H2,1-2H3/t15-,16+,17-/m1/s1
InChIKeyGYLDSTDDNJOCBZ-IXDOHACOSA-N
MW303.40 g/mol
LogP2.33
Rot. Bonds3

About 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

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 (PubChem CID 97242562) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(4aS,6R,8aR)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-methylphenyl)ethanone
PubChem CID97242562
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name1-[(4aS,6R,8aR)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-(3-methylphenyl)ethanone
SMILESCO[C@@H]1CC[C@H]2OCCN(C(=O)Cc3cccc(C)c3)[C@H]2C1
InChIInChI=1S/C18H25NO3/c1-13-4-3-5-14(10-13)11-18(20)19-8-9-22-17-7-6-15(21-2)12-16(17)19/h3-5,10,15-17H,6-9,11-12H2,1-2H3/t15-,16+,17-/m1/s1
InChIKeyGYLDSTDDNJOCBZ-IXDOHACOSA-N
XLogP2.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 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 with MolForge

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Related Compounds

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
1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone
CID 98811797
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 94487317
methyl (2S,4R)-4-methoxy-1-[2-(3-methylphenyl)acetyl]pyrrolidine-2-carboxylate
CID 100704929
(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
[(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
[(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
[(4aR,6R,8aS)-6-methoxy-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-(3H-benzimidazol-5-yl)methanone
CID 97243375
1-[(2R,4R)-4-amino-2-methylpiperidin-1-yl]-2-(3-methylphenyl)ethanone
CID 99607444
N-[2-[(4aS,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-methylbenzamide
CID 94819222
N-[2-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-2-oxoethyl]-3-methylbenzamide
CID 94819223
4-methyl-1-[2-(3-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 114421768

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1CC[C@H]2OCCN(C(=O)Cc3cccc(C)c3)[C@H]2C1.
What is the InChIKey of 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?
The InChIKey is GYLDSTDDNJOCBZ-IXDOHACOSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13-4-3-5-14(10-13)11-18(20)19-8-9-22-17-7-6-15(21-2)12-16(17)19/h3-5,10,15-17H,6-9,11-12H2,1-2H3/t15-,16+,17-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 303.40 g/mol, XLogP of 2.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 97242562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).