[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone

C18H21NO4 — CID 94487519

IUPAC[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone
SMILESCOc1ccc2oc(C)c(C(=O)N3CCO[C@H]4CCC[C@H]43)c2c1
InChIInChI=1S/C18H21NO4/c1-11-17(13-10-12(21-2)6-7-15(13)23-11)18(20)19-8-9-22-16-5-3-4-14(16)19/h6-7,10,14,16H,3-5,8-9H2,1-2H3/t14-,16+/m1/s1
InChIKeyYOJAESHTIVLJEF-ZBFHGGJFSA-N
MW315.37 g/mol
LogP3.14
Rot. Bonds2

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

[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone (PubChem CID 94487519) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone.

Molecular Properties

Compound Name[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone
PubChem CID94487519
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone
SMILESCOc1ccc2oc(C)c(C(=O)N3CCO[C@H]4CCC[C@H]43)c2c1
InChIInChI=1S/C18H21NO4/c1-11-17(13-10-12(21-2)6-7-15(13)23-11)18(20)19-8-9-22-16-5-3-4-14(16)19/h6-7,10,14,16H,3-5,8-9H2,1-2H3/t14-,16+/m1/s1
InChIKeyYOJAESHTIVLJEF-ZBFHGGJFSA-N
XLogP3.14
TPSA51.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

(2R)-4-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)morpholine-2-carboxylic acid
CID 125151943
[(4aS,8aS)-3,4a,5,7,8,8a-hexahydro-2H-pyrano[3,4-b][1,4]oxazin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 136587421
(3S,6R)-1-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-6-methylpiperidine-3-carboxamide
CID 95585461
1-[(4aS,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(5-methoxyindol-1-yl)ethanone
CID 94487425
(5-methoxy-2-methyl-1-benzofuran-3-yl)-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 95324260
1-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 94487184
1-[(4aS,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-2-(6-methoxy-1-benzofuran-3-yl)ethanone
CID 94487182
(4-hydroxy-7-thia-1-azaspiro[4.4]nonan-1-yl)-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone
CID 167927268
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-amino-6-methoxyphenyl)methanone
CID 81421142
N-cyclohexyl-5-methoxy-2-methyl-1-benzofuran-3-carboxamide
CID 1130073
1-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)-1,4-diazepan-5-one
CID 56821206
N-cyclopropyl-2-[4-(5-methoxy-2-methyl-1-benzofuran-3-carbonyl)piperazin-1-yl]acetamide
CID 55790290

Frequently Asked Questions

What is the IUPAC name of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone?
The IUPAC name of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone (CID 94487519) is [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone.
What is the SMILES notation for [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone?
The canonical SMILES for [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone is COc1ccc2oc(C)c(C(=O)N3CCO[C@H]4CCC[C@H]43)c2c1.
What is the InChIKey of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone?
The InChIKey is YOJAESHTIVLJEF-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H21NO4/c1-11-17(13-10-12(21-2)6-7-15(13)23-11)18(20)19-8-9-22-16-5-3-4-14(16)19/h6-7,10,14,16H,3-5,8-9H2,1-2H3/t14-,16+/m1/s1.
What are the key properties of [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone?
[(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone has a molecular weight of 315.37 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(5-methoxy-2-methyl-1-benzofuran-3-yl)methanone is sourced from PubChem (CID 94487519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).