1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethoxyphenyl)ethanone

C18H25NO5 — CID 97365268

IUPAC1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCO[C@H]3[C@H](OC)CC[C@@H]32)c(OC)c1
InChIInChI=1S/C18H25NO5/c1-21-13-5-4-12(16(11-13)23-3)10-17(20)19-8-9-24-18-14(19)6-7-15(18)22-2/h4-5,11,14-15,18H,6-10H2,1-3H3/t14-,15+,18+/m0/s1
InChIKeyHRLMLLVNQBUNOZ-HDMKZQKVSA-N
MW335.40 g/mol
LogP1.65
Rot. Bonds5

About 1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethoxyphenyl)ethanone

1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethoxyphenyl)ethanone (PubChem CID 97365268) has the molecular formula C18H25NO5 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethoxyphenyl)ethanone
PubChem CID97365268
Molecular FormulaC18H25NO5
Molecular Weight335.40 g/mol
Exact Mass335.17
IUPAC Name1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethoxyphenyl)ethanone
SMILESCOc1ccc(CC(=O)N2CCO[C@H]3[C@H](OC)CC[C@@H]32)c(OC)c1
InChIInChI=1S/C18H25NO5/c1-21-13-5-4-12(16(11-13)23-3)10-17(20)19-8-9-24-18-14(19)6-7-15(18)22-2/h4-5,11,14-15,18H,6-10H2,1-3H3/t14-,15+,18+/m0/s1
InChIKeyHRLMLLVNQBUNOZ-HDMKZQKVSA-N
XLogP1.65
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethoxyphenyl)ethanone with MolForge

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Related Compounds

2-(2,4-dimethoxyphenyl)-1-[(1S,6S,9R)-9-methoxy-2-oxa-5-azabicyclo[4.2.1]nonan-5-yl]ethanone
CID 124801092
1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(4-methoxyphenyl)ethanone
CID 97365229
1-[(3aS,7R,7aS)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-2-(4-fluoro-2-methoxyphenyl)ethanone
CID 97485402
1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-(2-chlorophenyl)propan-1-one
CID 97365261
2-(2,4-dimethoxyphenyl)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79028156
[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-naphthalen-2-ylmethanone
CID 124792115
[(4aR,7S,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methylfuran-2-yl)methanone
CID 133137733
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
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 110806584
2-(2,4-dimethoxyphenyl)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 110767883
2-(2,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 51072972
2-(2,4-dimethoxyphenyl)-1-[4-(4-hydroxyphenyl)piperidin-1-yl]ethanone
CID 47018500

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethoxyphenyl)ethanone?
The IUPAC name of 1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethoxyphenyl)ethanone (CID 97365268) is 1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethoxyphenyl)ethanone.
What is the SMILES notation for 1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethoxyphenyl)ethanone?
The canonical SMILES for 1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethoxyphenyl)ethanone is COc1ccc(CC(=O)N2CCO[C@H]3[C@H](OC)CC[C@@H]32)c(OC)c1.
What is the InChIKey of 1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethoxyphenyl)ethanone?
The InChIKey is HRLMLLVNQBUNOZ-HDMKZQKVSA-N. The full InChI is InChI=1S/C18H25NO5/c1-21-13-5-4-12(16(11-13)23-3)10-17(20)19-8-9-24-18-14(19)6-7-15(18)22-2/h4-5,11,14-15,18H,6-10H2,1-3H3/t14-,15+,18+/m0/s1.
What are the key properties of 1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethoxyphenyl)ethanone?
1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethoxyphenyl)ethanone has a molecular weight of 335.40 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(2,4-dimethoxyphenyl)ethanone is sourced from PubChem (CID 97365268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).