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

C18H21NO4 — CID 97365768

IUPAC[(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1oc2ccccc2c1C
InChIInChI=1S/C18H21NO4/c1-11-12-5-3-4-6-14(12)23-16(11)18(20)19-9-10-22-17-13(19)7-8-15(17)21-2/h3-6,13,15,17H,7-10H2,1-2H3/t13-,15-,17+/m0/s1
InChIKeyLXRFYTSIEZPHEE-JLJPHGGASA-N
MW315.37 g/mol
LogP2.76
Rot. Bonds2

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

[(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methyl-1-benzofuran-2-yl)methanone (PubChem CID 97365768) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methyl-1-benzofuran-2-yl)methanone.

Molecular Properties

Compound Name[(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methyl-1-benzofuran-2-yl)methanone
PubChem CID97365768
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methyl-1-benzofuran-2-yl)methanone
SMILESCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1oc2ccccc2c1C
InChIInChI=1S/C18H21NO4/c1-11-12-5-3-4-6-14(12)23-16(11)18(20)19-9-10-22-17-13(19)7-8-15(17)21-2/h3-6,13,15,17H,7-10H2,1-2H3/t13-,15-,17+/m0/s1
InChIKeyLXRFYTSIEZPHEE-JLJPHGGASA-N
XLogP2.76
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 ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(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
[(3aR,7R,7aR)-7-methoxy-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridin-4-yl]-(1-benzofuran-2-yl)methanone
CID 124788545
[(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155852952
[(4aS,7R,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-quinolin-4-ylmethanone;2,2,2-trifluoroacetic acid
CID 155841408
1,4-diazabicyclo[3.2.2]nonan-4-yl-(3-methyl-1-benzofuran-2-yl)methanone
CID 68596839
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
(E)-1-[(4aR,7R,7aS)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 125221252
[(4aR,7R,7aS)-7-pyridin-2-yloxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methylfuran-2-yl)methanone
CID 124893418
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
[(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
(3-methyl-1-benzofuran-2-yl)-(4-pyridin-4-ylpiperidin-1-yl)methanone
CID 16676076

Frequently Asked Questions

What is the IUPAC name of [(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The IUPAC name of [(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methyl-1-benzofuran-2-yl)methanone (CID 97365768) is [(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methyl-1-benzofuran-2-yl)methanone.
What is the SMILES notation for [(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The canonical SMILES for [(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methyl-1-benzofuran-2-yl)methanone is CO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1oc2ccccc2c1C.
What is the InChIKey of [(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
The InChIKey is LXRFYTSIEZPHEE-JLJPHGGASA-N. The full InChI is InChI=1S/C18H21NO4/c1-11-12-5-3-4-6-14(12)23-16(11)18(20)19-9-10-22-17-13(19)7-8-15(17)21-2/h3-6,13,15,17H,7-10H2,1-2H3/t13-,15-,17+/m0/s1.
What are the key properties of [(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methyl-1-benzofuran-2-yl)methanone?
[(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methyl-1-benzofuran-2-yl)methanone has a molecular weight of 315.37 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7S,7aR)-7-methoxy-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-(3-methyl-1-benzofuran-2-yl)methanone is sourced from PubChem (CID 97365768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).