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

C18H22N2O4 — CID 124893636

IUPAC[(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1C[C@H]2CN(Cc3ccoc3)CCO[C@H]2C1
InChIInChI=1S/C18H22N2O4/c1-13-2-6-24-17(13)18(21)20-10-15-9-19(4-7-23-16(15)11-20)8-14-3-5-22-12-14/h2-3,5-6,12,15-16H,4,7-11H2,1H3/t15-,16+/m1/s1
InChIKeyPMQGKROUHLAVCG-CVEARBPZSA-N
MW330.38 g/mol
LogP2.15
Rot. Bonds3

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

[(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone (PubChem CID 124893636) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is [(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone
PubChem CID124893636
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name[(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone
SMILESCc1ccoc1C(=O)N1C[C@H]2CN(Cc3ccoc3)CCO[C@H]2C1
InChIInChI=1S/C18H22N2O4/c1-13-2-6-24-17(13)18(21)20-10-15-9-19(4-7-23-16(15)11-20)8-14-3-5-22-12-14/h2-3,5-6,12,15-16H,4,7-11H2,1H3/t15-,16+/m1/s1
InChIKeyPMQGKROUHLAVCG-CVEARBPZSA-N
XLogP2.15
TPSA59.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

[(5aR,8aR)-4-(cyclopropylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone
CID 124893675
1-[5-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine-7-carbonyl]-1H-pyrazol-3-yl]ethanone
CID 131696608
[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyrazolo[1,5-a]pyridin-3-ylmethanone
CID 131697275
[(5aS,9aR)-4-[2-(dimethylamino)ethyl]-2,3,5,5a,6,7,9,9a-octahydropyrido[4,3-f][1,4]oxazepin-8-yl]-(3-methylfuran-2-yl)methanone
CID 124804015
1-[(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-thiophen-3-ylethanone
CID 124792444
1-[(5aS,8aS)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-thiophen-2-ylethanone
CID 97420419
[(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-3-yl)methanone
CID 97420329
[(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
(5aR,8aR)-4-(furan-3-ylmethyl)-7-(6-methylpyridazin-3-yl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 124797606
(5aS,8aS)-4-(furan-3-ylmethyl)-7-[(4-methyl-1,3-thiazol-5-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97474971
[(3S,5R)-3,5-dimethylpiperidin-1-yl]-(3-methylfuran-2-yl)methanone
CID 94182752
[(4aS,8aS)-4-ethyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(3-methylfuran-2-yl)methanone
CID 98894959

Frequently Asked Questions

What is the IUPAC name of [(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone?
The IUPAC name of [(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone (CID 124893636) is [(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone.
What is the SMILES notation for [(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone?
The canonical SMILES for [(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone is Cc1ccoc1C(=O)N1C[C@H]2CN(Cc3ccoc3)CCO[C@H]2C1.
What is the InChIKey of [(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone?
The InChIKey is PMQGKROUHLAVCG-CVEARBPZSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-13-2-6-24-17(13)18(21)20-10-15-9-19(4-7-23-16(15)11-20)8-14-3-5-22-12-14/h2-3,5-6,12,15-16H,4,7-11H2,1H3/t15-,16+/m1/s1.
What are the key properties of [(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone?
[(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone has a molecular weight of 330.38 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,8aR)-4-(furan-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methylfuran-2-yl)methanone is sourced from PubChem (CID 124893636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).