1-[(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone

C17H24N2O3 — CID 98896503

IUPAC1-[(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
SMILESCOc1ccccc1CN1CC[C@@H]2OCCN(C(C)=O)[C@H]2C1
InChIInChI=1S/C17H24N2O3/c1-13(20)19-9-10-22-17-7-8-18(12-15(17)19)11-14-5-3-4-6-16(14)21-2/h3-6,15,17H,7-12H2,1-2H3/t15-,17-/m0/s1
InChIKeyUDRVNRQFQHBVJG-RDJZCZTQSA-N
MW304.39 g/mol
LogP1.52
Rot. Bonds3

About 1-[(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone

1-[(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone (PubChem CID 98896503) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
PubChem CID98896503
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-[(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
SMILESCOc1ccccc1CN1CC[C@@H]2OCCN(C(C)=O)[C@H]2C1
InChIInChI=1S/C17H24N2O3/c1-13(20)19-9-10-22-17-7-8-18(12-15(17)19)11-14-5-3-4-6-16(14)21-2/h3-6,15,17H,7-12H2,1-2H3/t15-,17-/m0/s1
InChIKeyUDRVNRQFQHBVJG-RDJZCZTQSA-N
XLogP1.52
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone with MolForge

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Related Compounds

(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-4-methylsulfonyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98896704
1-[(4aS,8aS)-6-[(3-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
CID 98895955
1-[(2-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 24904459
1-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]ethanone
CID 63845803
(5aS,8aS)-7-[(2-methoxyphenyl)methyl]-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420164
4-chloro-1-[(2-methoxyphenyl)methyl]piperidine
CID 63389508
4-[(2-methoxyphenyl)methyl]morpholine-2-carbonitrile
CID 79674457
(6R)-1-[(2-methoxyphenyl)methyl]-4-(oxan-4-yl)-1,4-diazepane-6-carboxamide
CID 125011765
4-[(2,3-dimethoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 65067016
3-[1-[(2-methoxyphenyl)methyl]piperidin-3-yl]propanamide
CID 75514876
[(2S,3aS,7aR)-6-[(2-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridin-2-yl]-pyrrolidin-1-ylmethanone
CID 97364879
(4aS,8aS)-6-[(2-chlorophenyl)methyl]-4-(2-methoxyethyl)-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine
CID 98896625

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone?
The IUPAC name of 1-[(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone (CID 98896503) is 1-[(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone.
What is the SMILES notation for 1-[(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone?
The canonical SMILES for 1-[(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone is COc1ccccc1CN1CC[C@@H]2OCCN(C(C)=O)[C@H]2C1.
What is the InChIKey of 1-[(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone?
The InChIKey is UDRVNRQFQHBVJG-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-13(20)19-9-10-22-17-7-8-18(12-15(17)19)11-14-5-3-4-6-16(14)21-2/h3-6,15,17H,7-12H2,1-2H3/t15-,17-/m0/s1.
What are the key properties of 1-[(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone?
1-[(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone has a molecular weight of 304.39 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,8aS)-6-[(2-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone is sourced from PubChem (CID 98896503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).