1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone

C17H25N3O2S — CID 97420372

IUPAC1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone
SMILESCc1nc(CN2CCO[C@@H]3CN(C(=O)CC4CC4)C[C@@H]3C2)cs1
InChIInChI=1S/C17H25N3O2S/c1-12-18-15(11-23-12)9-19-4-5-22-16-10-20(8-14(16)7-19)17(21)6-13-2-3-13/h11,13-14,16H,2-10H2,1H3/t14-,16+/m0/s1
InChIKeyDJEJKLMTYDKHLE-GOEBONIOSA-N
MW335.47 g/mol
LogP1.91
Rot. Bonds4

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

1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone (PubChem CID 97420372) has the molecular formula C17H25N3O2S and a molecular weight of 335.47 g/mol. Its IUPAC name is 1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone.

Molecular Properties

Compound Name1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone
PubChem CID97420372
Molecular FormulaC17H25N3O2S
Molecular Weight335.47 g/mol
Exact Mass335.17
IUPAC Name1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone
SMILESCc1nc(CN2CCO[C@@H]3CN(C(=O)CC4CC4)C[C@@H]3C2)cs1
InChIInChI=1S/C17H25N3O2S/c1-12-18-15(11-23-12)9-19-4-5-22-16-10-20(8-14(16)7-19)17(21)6-13-2-3-13/h11,13-14,16H,2-10H2,1H3/t14-,16+/m0/s1
InChIKeyDJEJKLMTYDKHLE-GOEBONIOSA-N
XLogP1.91
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone?
The IUPAC name of 1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone (CID 97420372) is 1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone.
What is the SMILES notation for 1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone?
The canonical SMILES for 1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone is Cc1nc(CN2CCO[C@@H]3CN(C(=O)CC4CC4)C[C@@H]3C2)cs1.
What is the InChIKey of 1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone?
The InChIKey is DJEJKLMTYDKHLE-GOEBONIOSA-N. The full InChI is InChI=1S/C17H25N3O2S/c1-12-18-15(11-23-12)9-19-4-5-22-16-10-20(8-14(16)7-19)17(21)6-13-2-3-13/h11,13-14,16H,2-10H2,1H3/t14-,16+/m0/s1.
What are the key properties of 1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone?
1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone has a molecular weight of 335.47 g/mol, XLogP of 1.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aS,8aS)-4-[(2-methyl-1,3-thiazol-4-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-7-yl]-2-cyclopropylethanone is sourced from PubChem (CID 97420372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).