3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-amino-6-methoxyphenyl)methanone

C15H20N2O3 — CID 81421142

IUPAC3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-amino-6-methoxyphenyl)methanone
SMILESCOc1cccc(N)c1C(=O)N1CCOC2CCCC21
InChIInChI=1S/C15H20N2O3/c1-19-13-7-2-4-10(16)14(13)15(18)17-8-9-20-12-6-3-5-11(12)17/h2,4,7,11-12H,3,5-6,8-9,16H2,1H3
InChIKeyXKMLMIJSRHEBNZ-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.67
Rot. Bonds2

About 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-amino-6-methoxyphenyl)methanone

3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-amino-6-methoxyphenyl)methanone (PubChem CID 81421142) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-amino-6-methoxyphenyl)methanone.

Molecular Properties

Compound Name3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-amino-6-methoxyphenyl)methanone
PubChem CID81421142
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-amino-6-methoxyphenyl)methanone
SMILESCOc1cccc(N)c1C(=O)N1CCOC2CCCC21
InChIInChI=1S/C15H20N2O3/c1-19-13-7-2-4-10(16)14(13)15(18)17-8-9-20-12-6-3-5-11(12)17/h2,4,7,11-12H,3,5-6,8-9,16H2,1H3
InChIKeyXKMLMIJSRHEBNZ-UHFFFAOYSA-N
XLogP1.67
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(4-amino-3-methoxyphenyl)methanone
CID 104782789
(2-amino-6-methoxyphenyl)-(2-methylpyrrolidin-1-yl)methanone
CID 81420432
[(4aR,8aS)-6-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]-(2-fluoro-6-methoxyphenyl)methanone
CID 129485599
(2-amino-6-methoxyphenyl)-(3-ethylmorpholin-4-yl)methanone
CID 81420429
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(3-bromo-4-methoxyphenyl)methanone
CID 61344966
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(6-amino-2-pyridinyl)methanone
CID 62240163
methyl 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-ylmethyl)-6-aminobenzoate
CID 104824591
2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl-(3-aminophenyl)methanone
CID 54906161
(2-amino-6-methoxyphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 81420870
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-methylphenyl)methanone
CID 128946457
(2,6-dimethoxyphenyl)-(2-phenyl-1,3-oxazolidin-3-yl)methanone
CID 110740320
[(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

Frequently Asked Questions

What is the IUPAC name of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-amino-6-methoxyphenyl)methanone?
The IUPAC name of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-amino-6-methoxyphenyl)methanone (CID 81421142) is 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-amino-6-methoxyphenyl)methanone.
What is the SMILES notation for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-amino-6-methoxyphenyl)methanone?
The canonical SMILES for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-amino-6-methoxyphenyl)methanone is COc1cccc(N)c1C(=O)N1CCOC2CCCC21.
What is the InChIKey of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-amino-6-methoxyphenyl)methanone?
The InChIKey is XKMLMIJSRHEBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-19-13-7-2-4-10(16)14(13)15(18)17-8-9-20-12-6-3-5-11(12)17/h2,4,7,11-12H,3,5-6,8-9,16H2,1H3.
What are the key properties of 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-amino-6-methoxyphenyl)methanone?
3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-amino-6-methoxyphenyl)methanone has a molecular weight of 276.34 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl-(2-amino-6-methoxyphenyl)methanone is sourced from PubChem (CID 81421142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).