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

C17H24N2O3 — CID 98895955

IUPAC1-[(4aS,8aS)-6-[(3-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
SMILESCOc1cccc(CN2CC[C@@H]3OCCN(C(C)=O)[C@H]3C2)c1
InChIInChI=1S/C17H24N2O3/c1-13(20)19-8-9-22-17-6-7-18(12-16(17)19)11-14-4-3-5-15(10-14)21-2/h3-5,10,16-17H,6-9,11-12H2,1-2H3/t16-,17-/m0/s1
InChIKeyCQCWWEFAIIWRQP-IRXDYDNUSA-N
MW304.39 g/mol
LogP1.52
Rot. Bonds3

About 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

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 (PubChem CID 98895955) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(4aS,8aS)-6-[(3-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
PubChem CID98895955
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-[(4aS,8aS)-6-[(3-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
SMILESCOc1cccc(CN2CC[C@@H]3OCCN(C(C)=O)[C@H]3C2)c1
InChIInChI=1S/C17H24N2O3/c1-13(20)19-8-9-22-17-6-7-18(12-16(17)19)11-14-4-3-5-15(10-14)21-2/h3-5,10,16-17H,6-9,11-12H2,1-2H3/t16-,17-/m0/s1
InChIKeyCQCWWEFAIIWRQP-IRXDYDNUSA-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-[(3-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

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
cyclopropyl-[(2S)-4-[(3-methoxyphenyl)methyl]morpholin-2-yl]methanone
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(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
1-[(3-methoxyphenyl)methyl]piperidine-3,4-dicarboxylic acid
CID 115918664
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-amine
CID 24904638
2-(chloromethyl)-4-[(3-methoxyphenyl)methyl]morpholine
CID 81213549
4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
(4R,4aR,8aR)-6-[(3-methoxyphenyl)methyl]-N-(pyridin-3-ylmethyl)-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-4-carboxamide
CID 155870898
1-[(3-methoxyphenyl)methyl]-N-methylpyrrolidin-3-amine
CID 61029194
2-amino-2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]acetic acid
CID 83980971
1-[(1R,6R,9R)-9-ethoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]-2-(3-methoxyphenyl)ethanone
CID 98811797
[(5aR,8aS)-7-[(3-methoxyphenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone
CID 97420299

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc(CN2CC[C@@H]3OCCN(C(C)=O)[C@H]3C2)c1.
What is the InChIKey of 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?
The InChIKey is CQCWWEFAIIWRQP-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-13(20)19-8-9-22-17-6-7-18(12-16(17)19)11-14-4-3-5-15(10-14)21-2/h3-5,10,16-17H,6-9,11-12H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 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?
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 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-[(3-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 98895955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).