[(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

C19H23N3O8S — CID 155870069

IUPAC[(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
SMILESCOc1cc(C(=O)N2C[C@@H]3CN(Cc4cccs4)CCO[C@@H]3C2)on1.O=C(O)C(=O)O
InChIInChI=1S/C17H21N3O4S.C2H2O4/c1-22-16-7-14(24-18-16)17(21)20-9-12-8-19(4-5-23-15(12)11-20)10-13-3-2-6-25-13;3-1(4)2(5)6/h2-3,6-7,12,15H,4-5,8-11H2,1H3;(H,3,4)(H,5,6)/t12-,15+;/m0./s1
InChIKeyKMACWDVKXXDBJO-SBKWZQTDSA-N
MW453.47 g/mol
LogP0.87
Rot. Bonds4

About [(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

[(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 (PubChem CID 155870069) has the molecular formula C19H23N3O8S and a molecular weight of 453.47 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155870069
Molecular FormulaC19H23N3O8S
Molecular Weight453.47 g/mol
Exact Mass453.12
IUPAC Name[(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
SMILESCOc1cc(C(=O)N2C[C@@H]3CN(Cc4cccs4)CCO[C@@H]3C2)on1.O=C(O)C(=O)O
InChIInChI=1S/C17H21N3O4S.C2H2O4/c1-22-16-7-14(24-18-16)17(21)20-9-12-8-19(4-5-23-15(12)11-20)10-13-3-2-6-25-13;3-1(4)2(5)6/h2-3,6-7,12,15H,4-5,8-11H2,1H3;(H,3,4)(H,5,6)/t12-,15+;/m0./s1
InChIKeyKMACWDVKXXDBJO-SBKWZQTDSA-N
XLogP0.87
TPSA142.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(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 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]-(5,6-dimethylpyrimidin-4-yl)methanone;oxalic acid
CID 155870115
[(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
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
(3-methoxy-1,2-oxazol-5-yl)-[4-(pyridin-4-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 155872514
[(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
(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-(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
(4-benzylpiperazin-1-yl)-(3-methoxy-1,2-oxazol-5-yl)methanone
CID 90573738
[(5aR,8aS)-7-(thiophen-2-ylmethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]-(1-methylpyrazol-4-yl)methanone;2,2,2-trifluoroacetic acid
CID 155854087

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is COc1cc(C(=O)N2C[C@@H]3CN(Cc4cccs4)CCO[C@@H]3C2)on1.O=C(O)C(=O)O.
What is the InChIKey of [(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?
The InChIKey is KMACWDVKXXDBJO-SBKWZQTDSA-N. The full InChI is InChI=1S/C17H21N3O4S.C2H2O4/c1-22-16-7-14(24-18-16)17(21)20-9-12-8-19(4-5-23-15(12)11-20)10-13-3-2-6-25-13;3-1(4)2(5)6/h2-3,6-7,12,15H,4-5,8-11H2,1H3;(H,3,4)(H,5,6)/t12-,15+;/m0./s1.
What are the key properties of [(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?
[(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 has a molecular weight of 453.47 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155870069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).