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

C17H21N3O3S — CID 124912875

IUPAC[(5aR,8aR)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cc(C(=O)N2C[C@H]3CN(Cc4cccs4)CCO[C@H]3C2)on1
InChIInChI=1S/C17H21N3O3S/c1-12-7-15(23-18-12)17(21)20-9-13-8-19(4-5-22-16(13)11-20)10-14-3-2-6-24-14/h2-3,6-7,13,16H,4-5,8-11H2,1H3/t13-,16+/m1/s1
InChIKeyODWHQEVZVRGHQU-CJNGLKHVSA-N
MW347.44 g/mol
LogP2.02
Rot. Bonds3

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

[(5aR,8aR)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (PubChem CID 124912875) has the molecular formula C17H21N3O3S and a molecular weight of 347.44 g/mol. Its IUPAC name is [(5aR,8aR)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.

Molecular Properties

Compound Name[(5aR,8aR)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
PubChem CID124912875
Molecular FormulaC17H21N3O3S
Molecular Weight347.44 g/mol
Exact Mass347.13
IUPAC Name[(5aR,8aR)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methyl-1,2-oxazol-5-yl)methanone
SMILESCc1cc(C(=O)N2C[C@H]3CN(Cc4cccs4)CCO[C@H]3C2)on1
InChIInChI=1S/C17H21N3O3S/c1-12-7-15(23-18-12)17(21)20-9-13-8-19(4-5-22-16(13)11-20)10-14-3-2-6-24-14/h2-3,6-7,13,16H,4-5,8-11H2,1H3/t13-,16+/m1/s1
InChIKeyODWHQEVZVRGHQU-CJNGLKHVSA-N
XLogP2.02
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methoxy-1,2-oxazol-5-yl)methanone;oxalic acid
CID 155870069
[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-pyridin-4-ylmethanone
CID 97420397
[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 131696962
[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(1-methylpyrazol-4-yl)methanone
CID 97423131
[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5,6-dimethylpyrimidin-4-yl)methanone;oxalic acid
CID 155870115
(5aR,8aS)-7-[(5-methyl-1,2-oxazol-3-yl)methyl]-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
CID 97420401
1-[(5aS,8aS)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-3-methylsulfonylpropan-1-one
CID 131696958
[(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
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-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methyl-3-pyridinyl)methanone
CID 97420442
[(5aR,8aR)-4-(thiophen-3-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(5-methyl-3-pyridinyl)methanone
CID 124913687
[(5aS,8aS)-4-ethyl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(2,6-dimethyl-4-pyridinyl)methanone
CID 97473991

Frequently Asked Questions

What is the IUPAC name of [(5aR,8aR)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The IUPAC name of [(5aR,8aR)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methyl-1,2-oxazol-5-yl)methanone (CID 124912875) is [(5aR,8aR)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methyl-1,2-oxazol-5-yl)methanone.
What is the SMILES notation for [(5aR,8aR)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The canonical SMILES for [(5aR,8aR)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is Cc1cc(C(=O)N2C[C@H]3CN(Cc4cccs4)CCO[C@H]3C2)on1.
What is the InChIKey of [(5aR,8aR)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
The InChIKey is ODWHQEVZVRGHQU-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H21N3O3S/c1-12-7-15(23-18-12)17(21)20-9-13-8-19(4-5-22-16(13)11-20)10-14-3-2-6-24-14/h2-3,6-7,13,16H,4-5,8-11H2,1H3/t13-,16+/m1/s1.
What are the key properties of [(5aR,8aR)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methyl-1,2-oxazol-5-yl)methanone?
[(5aR,8aR)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methyl-1,2-oxazol-5-yl)methanone has a molecular weight of 347.44 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5aR,8aR)-4-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-(3-methyl-1,2-oxazol-5-yl)methanone is sourced from PubChem (CID 124912875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).