[(5aR,8aS)-7-[(3-methoxyphenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone

C20H24N2O4 — CID 97420299

IUPAC[(5aR,8aS)-7-[(3-methoxyphenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone
SMILESCOc1cccc(CN2C[C@@H]3CN(C(=O)c4ccco4)CCO[C@@H]3C2)c1
InChIInChI=1S/C20H24N2O4/c1-24-17-5-2-4-15(10-17)11-21-12-16-13-22(7-9-26-19(16)14-21)20(23)18-6-3-8-25-18/h2-6,8,10,16,19H,7,9,11-14H2,1H3/t16-,19-/m1/s1
InChIKeyUYUXPTNGQBHJAE-VQIMIIECSA-N
MW356.42 g/mol
LogP2.26
Rot. Bonds4

About [(5aR,8aS)-7-[(3-methoxyphenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone

[(5aR,8aS)-7-[(3-methoxyphenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone (PubChem CID 97420299) has the molecular formula C20H24N2O4 and a molecular weight of 356.42 g/mol. Its IUPAC name is [(5aR,8aS)-7-[(3-methoxyphenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[(5aR,8aS)-7-[(3-methoxyphenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone
PubChem CID97420299
Molecular FormulaC20H24N2O4
Molecular Weight356.42 g/mol
Exact Mass356.17
IUPAC Name[(5aR,8aS)-7-[(3-methoxyphenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone
SMILESCOc1cccc(CN2C[C@@H]3CN(C(=O)c4ccco4)CCO[C@@H]3C2)c1
InChIInChI=1S/C20H24N2O4/c1-24-17-5-2-4-15(10-17)11-21-12-16-13-22(7-9-26-19(16)14-21)20(23)18-6-3-8-25-18/h2-6,8,10,16,19H,7,9,11-14H2,1H3/t16-,19-/m1/s1
InChIKeyUYUXPTNGQBHJAE-VQIMIIECSA-N
XLogP2.26
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.42
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(5aR,8aS)-7-[(3-methoxyphenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone with MolForge

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Related Compounds

[(5aS,8aR)-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone
CID 124790066
[(5aS,8aS)-4-[(1-methylpyrazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(furan-2-yl)methanone
CID 97420328
1-[(5aR,8aR)-4-methyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-(3-methoxyphenyl)ethanone
CID 124821230
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 38910909
(3aS,4S,7aS)-N-(furan-2-ylmethyl)-6-[(3-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 155877207
1-[(4aS,8aS)-6-[(3-methoxyphenyl)methyl]-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-4-yl]ethanone
CID 98895955
[(3R,3aS,6aS)-5-[(3-methoxyphenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]-pyrrolidin-1-ylmethanone
CID 155875945
[(5aR,9aS)-8-(furan-3-ylmethyl)-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone;2,2,2-trifluoroacetic acid
CID 155829144
furan-2-yl-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methanone
CID 648203
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
cyclopropyl-[(2S)-4-[(3-methoxyphenyl)methyl]morpholin-2-yl]methanone
CID 99786810
(3aS,4R,7aS)-N-cyclopentyl-6-[(3-methoxyphenyl)methyl]-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-4-carboxamide
CID 155876233

Frequently Asked Questions

What is the IUPAC name of [(5aR,8aS)-7-[(3-methoxyphenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone?
The IUPAC name of [(5aR,8aS)-7-[(3-methoxyphenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone (CID 97420299) is [(5aR,8aS)-7-[(3-methoxyphenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [(5aR,8aS)-7-[(3-methoxyphenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone?
The canonical SMILES for [(5aR,8aS)-7-[(3-methoxyphenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone is COc1cccc(CN2C[C@@H]3CN(C(=O)c4ccco4)CCO[C@@H]3C2)c1.
What is the InChIKey of [(5aR,8aS)-7-[(3-methoxyphenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone?
The InChIKey is UYUXPTNGQBHJAE-VQIMIIECSA-N. The full InChI is InChI=1S/C20H24N2O4/c1-24-17-5-2-4-15(10-17)11-21-12-16-13-22(7-9-26-19(16)14-21)20(23)18-6-3-8-25-18/h2-6,8,10,16,19H,7,9,11-14H2,1H3/t16-,19-/m1/s1.
What are the key properties of [(5aR,8aS)-7-[(3-methoxyphenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone?
[(5aR,8aS)-7-[(3-methoxyphenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone has a molecular weight of 356.42 g/mol, XLogP of 2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,8aS)-7-[(3-methoxyphenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 97420299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).