1-[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N-[(5-methoxy-1-benzofuran-2-yl)methyl]methanamine

C18H24N2O3 — CID 124555777

IUPAC1-[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N-[(5-methoxy-1-benzofuran-2-yl)methyl]methanamine
SMILESCOc1ccc2oc(CNC[C@@H]3CN4CCC[C@H]4CO3)cc2c1
InChIInChI=1S/C18H24N2O3/c1-21-15-4-5-18-13(7-15)8-16(23-18)9-19-10-17-11-20-6-2-3-14(20)12-22-17/h4-5,7-8,14,17,19H,2-3,6,9-12H2,1H3/t14-,17+/m0/s1
InChIKeyLMXCSVHOAPXFTI-WMLDXEAASA-N
MW316.40 g/mol
LogP2.39
Rot. Bonds5

About 1-[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N-[(5-methoxy-1-benzofuran-2-yl)methyl]methanamine

1-[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N-[(5-methoxy-1-benzofuran-2-yl)methyl]methanamine (PubChem CID 124555777) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is 1-[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N-[(5-methoxy-1-benzofuran-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N-[(5-methoxy-1-benzofuran-2-yl)methyl]methanamine
PubChem CID124555777
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name1-[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N-[(5-methoxy-1-benzofuran-2-yl)methyl]methanamine
SMILESCOc1ccc2oc(CNC[C@@H]3CN4CCC[C@H]4CO3)cc2c1
InChIInChI=1S/C18H24N2O3/c1-21-15-4-5-18-13(7-15)8-16(23-18)9-19-10-17-11-20-6-2-3-14(20)12-22-17/h4-5,7-8,14,17,19H,2-3,6,9-12H2,1H3/t14-,17+/m0/s1
InChIKeyLMXCSVHOAPXFTI-WMLDXEAASA-N
XLogP2.39
TPSA46.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N-[(5-methoxy-1-benzofuran-2-yl)methyl]methanamine with MolForge

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Related Compounds

1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(4-methoxyphenyl)methyl]methanamine
CID 78943292
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(5-ethylthiophen-2-yl)methyl]methanamine
CID 78952231
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 78942849
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4,6-dimethoxypyrimidin-2-amine
CID 115355198
3-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[(4-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111272884
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(1,2,5-trimethylpyrrol-3-yl)methyl]methanamine
CID 79082499
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-(1H-indol-6-ylmethyl)methanamine
CID 102911361
methyl 5-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79406171
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(2-bromophenyl)methyl]methanamine
CID 78943223
1-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl)-N-[(6-methyl-3-pyridinyl)methyl]methanamine
CID 104753636
N-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-4-[(2,5-dimethoxyphenyl)methyl]-N'-methylpiperazine-1-carboximidamide;hydroiodide
CID 111303558
4-[(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethylamino)methyl]-3-methylbenzonitrile
CID 114480507

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N-[(5-methoxy-1-benzofuran-2-yl)methyl]methanamine?
The IUPAC name of 1-[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N-[(5-methoxy-1-benzofuran-2-yl)methyl]methanamine (CID 124555777) is 1-[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N-[(5-methoxy-1-benzofuran-2-yl)methyl]methanamine.
What is the SMILES notation for 1-[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N-[(5-methoxy-1-benzofuran-2-yl)methyl]methanamine?
The canonical SMILES for 1-[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N-[(5-methoxy-1-benzofuran-2-yl)methyl]methanamine is COc1ccc2oc(CNC[C@@H]3CN4CCC[C@H]4CO3)cc2c1.
What is the InChIKey of 1-[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N-[(5-methoxy-1-benzofuran-2-yl)methyl]methanamine?
The InChIKey is LMXCSVHOAPXFTI-WMLDXEAASA-N. The full InChI is InChI=1S/C18H24N2O3/c1-21-15-4-5-18-13(7-15)8-16(23-18)9-19-10-17-11-20-6-2-3-14(20)12-22-17/h4-5,7-8,14,17,19H,2-3,6,9-12H2,1H3/t14-,17+/m0/s1.
What are the key properties of 1-[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N-[(5-methoxy-1-benzofuran-2-yl)methyl]methanamine?
1-[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N-[(5-methoxy-1-benzofuran-2-yl)methyl]methanamine has a molecular weight of 316.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]-N-[(5-methoxy-1-benzofuran-2-yl)methyl]methanamine is sourced from PubChem (CID 124555777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).