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

C17H21ClN2O4 — CID 154910933

IUPAC[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;hydrochloride
SMILESCOc1ccc2c(C)c(C(=O)N3C[C@@H]4NCCO[C@H]4C3)oc2c1.Cl
InChIInChI=1S/C17H20N2O4.ClH/c1-10-12-4-3-11(21-2)7-14(12)23-16(10)17(20)19-8-13-15(9-19)22-6-5-18-13;/h3-4,7,13,15,18H,5-6,8-9H2,1-2H3;1H/t13-,15-;/m0./s1
InChIKeyRIPVCIHTQLSLLM-SLHAJLBXSA-N
MW352.82 g/mol
LogP1.98
Rot. Bonds2

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

[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;hydrochloride (PubChem CID 154910933) has the molecular formula C17H21ClN2O4 and a molecular weight of 352.82 g/mol. Its IUPAC name is [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;hydrochloride
PubChem CID154910933
Molecular FormulaC17H21ClN2O4
Molecular Weight352.82 g/mol
Exact Mass352.12
IUPAC Name[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;hydrochloride
SMILESCOc1ccc2c(C)c(C(=O)N3C[C@@H]4NCCO[C@H]4C3)oc2c1.Cl
InChIInChI=1S/C17H20N2O4.ClH/c1-10-12-4-3-11(21-2)7-14(12)23-16(10)17(20)19-8-13-15(9-19)22-6-5-18-13;/h3-4,7,13,15,18H,5-6,8-9H2,1-2H3;1H/t13-,15-;/m0./s1
InChIKeyRIPVCIHTQLSLLM-SLHAJLBXSA-N
XLogP1.98
TPSA63.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.82
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

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(6-methoxy-3-methyl-1-benzofuran-2-yl)-[(3S)-3-(propoxymethyl)pyrrolidin-1-yl]methanone
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[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
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[(3R)-3-hydroxy-3-(2-methylphenyl)pyrrolidin-1-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 97123907
(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone
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[(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,4R)-1-(5-methoxy-3-methyl-1-benzofuran-2-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;hydrochloride?
The IUPAC name of [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;hydrochloride (CID 154910933) is [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;hydrochloride.
What is the SMILES notation for [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;hydrochloride?
The canonical SMILES for [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;hydrochloride is COc1ccc2c(C)c(C(=O)N3C[C@@H]4NCCO[C@H]4C3)oc2c1.Cl.
What is the InChIKey of [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;hydrochloride?
The InChIKey is RIPVCIHTQLSLLM-SLHAJLBXSA-N. The full InChI is InChI=1S/C17H20N2O4.ClH/c1-10-12-4-3-11(21-2)7-14(12)23-16(10)17(20)19-8-13-15(9-19)22-6-5-18-13;/h3-4,7,13,15,18H,5-6,8-9H2,1-2H3;1H/t13-,15-;/m0./s1.
What are the key properties of [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;hydrochloride?
[(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;hydrochloride has a molecular weight of 352.82 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]-(6-methoxy-3-methyl-1-benzofuran-2-yl)methanone;hydrochloride is sourced from PubChem (CID 154910933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).