(5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

C16H26N2O2S — CID 97420201

IUPAC(5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCOCCN1CCO[C@@H]2CN(Cc3ccc(C)s3)C[C@@H]2C1
InChIInChI=1S/C16H26N2O2S/c1-13-3-4-15(21-13)11-18-10-14-9-17(5-7-19-2)6-8-20-16(14)12-18/h3-4,14,16H,5-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyKDRLOTDBFNFPJK-GOEBONIOSA-N
MW310.46 g/mol
LogP1.84
Rot. Bonds5

About (5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine

(5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97420201) has the molecular formula C16H26N2O2S and a molecular weight of 310.46 g/mol. Its IUPAC name is (5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID97420201
Molecular FormulaC16H26N2O2S
Molecular Weight310.46 g/mol
Exact Mass310.17
IUPAC Name(5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCOCCN1CCO[C@@H]2CN(Cc3ccc(C)s3)C[C@@H]2C1
InChIInChI=1S/C16H26N2O2S/c1-13-3-4-15(21-13)11-18-10-14-9-17(5-7-19-2)6-8-20-16(14)12-18/h3-4,14,16H,5-12H2,1-2H3/t14-,16+/m0/s1
InChIKeyKDRLOTDBFNFPJK-GOEBONIOSA-N
XLogP1.84
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 97420201) is (5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is COCCN1CCO[C@@H]2CN(Cc3ccc(C)s3)C[C@@H]2C1.
What is the InChIKey of (5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is KDRLOTDBFNFPJK-GOEBONIOSA-N. The full InChI is InChI=1S/C16H26N2O2S/c1-13-3-4-15(21-13)11-18-10-14-9-17(5-7-19-2)6-8-20-16(14)12-18/h3-4,14,16H,5-12H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 310.46 g/mol, XLogP of 1.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-4-(2-methoxyethyl)-7-[(5-methylthiophen-2-yl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 97420201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).