(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

C17H23N3O2S — CID 97420401

IUPAC(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
SMILESCc1cc(CN2C[C@@H]3CN(Cc4cccs4)CCO[C@@H]3C2)no1
InChIInChI=1S/C17H23N3O2S/c1-13-7-15(18-22-13)10-20-9-14-8-19(4-5-21-17(14)12-20)11-16-3-2-6-23-16/h2-3,6-7,14,17H,4-5,8-12H2,1H3/t14-,17+/m0/s1
InChIKeyDBKNBJKEAOREHQ-WMLDXEAASA-N
MW333.46 g/mol
LogP2.38
Rot. Bonds4

About (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

(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 (PubChem CID 97420401) has the molecular formula C17H23N3O2S and a molecular weight of 333.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID97420401
Molecular FormulaC17H23N3O2S
Molecular Weight333.46 g/mol
Exact Mass333.15
IUPAC Name(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
SMILESCc1cc(CN2C[C@@H]3CN(Cc4cccs4)CCO[C@@H]3C2)no1
InChIInChI=1S/C17H23N3O2S/c1-13-7-15(18-22-13)10-20-9-14-8-19(4-5-21-17(14)12-20)11-16-3-2-6-23-16/h2-3,6-7,14,17H,4-5,8-12H2,1H3/t14-,17+/m0/s1
InChIKeyDBKNBJKEAOREHQ-WMLDXEAASA-N
XLogP2.38
TPSA41.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.46
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (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 with MolForge

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Related Compounds

[(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
[(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]-(3-methoxy-1,2-oxazol-5-yl)methanone;oxalic acid
CID 155870069
[(5aR,8aS)-7-[(5-methyl-1,2-oxazol-3-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-thiophen-3-ylmethanone;2,2,2-trifluoroacetic acid
CID 127023266
(2S)-2-methyl-4-[(5-thiophen-2-yl-1,2-oxazol-3-yl)methyl]morpholine
CID 94530936
[(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
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,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
(2S)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]-2-(4-methyl-1,3-thiazol-2-yl)morpholine
CID 95137666
[(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
[4-(thiophen-2-ylmethyl)morpholin-2-yl]methanamine;dihydrochloride
CID 71432312

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(CN2C[C@@H]3CN(Cc4cccs4)CCO[C@@H]3C2)no1.
What is the InChIKey of (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?
The InChIKey is DBKNBJKEAOREHQ-WMLDXEAASA-N. The full InChI is InChI=1S/C17H23N3O2S/c1-13-7-15(18-22-13)10-20-9-14-8-19(4-5-21-17(14)12-20)11-16-3-2-6-23-16/h2-3,6-7,14,17H,4-5,8-12H2,1H3/t14-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 333.46 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 97420401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).