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

C17H25FN2O2 — CID 97420204

IUPAC(5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCOCCN1CCO[C@@H]2CN(Cc3ccccc3F)C[C@@H]2C1
InChIInChI=1S/C17H25FN2O2/c1-21-8-6-19-7-9-22-17-13-20(12-15(17)11-19)10-14-4-2-3-5-16(14)18/h2-5,15,17H,6-13H2,1H3/t15-,17+/m0/s1
InChIKeyRZIWOBNTOHIAOJ-DOTOQJQBSA-N
MW308.40 g/mol
LogP1.60
Rot. Bonds5

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

(5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (PubChem CID 97420204) has the molecular formula C17H25FN2O2 and a molecular weight of 308.40 g/mol. Its IUPAC name is (5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.

Molecular Properties

Compound Name(5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
PubChem CID97420204
Molecular FormulaC17H25FN2O2
Molecular Weight308.40 g/mol
Exact Mass308.19
IUPAC Name(5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine
SMILESCOCCN1CCO[C@@H]2CN(Cc3ccccc3F)C[C@@H]2C1
InChIInChI=1S/C17H25FN2O2/c1-21-8-6-19-7-9-22-17-13-20(12-15(17)11-19)10-14-4-2-3-5-16(14)18/h2-5,15,17H,6-13H2,1H3/t15-,17+/m0/s1
InChIKeyRZIWOBNTOHIAOJ-DOTOQJQBSA-N
XLogP1.60
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-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)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The IUPAC name of (5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine (CID 97420204) is (5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine.
What is the SMILES notation for (5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The canonical SMILES for (5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is COCCN1CCO[C@@H]2CN(Cc3ccccc3F)C[C@@H]2C1.
What is the InChIKey of (5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
The InChIKey is RZIWOBNTOHIAOJ-DOTOQJQBSA-N. The full InChI is InChI=1S/C17H25FN2O2/c1-21-8-6-19-7-9-22-17-13-20(12-15(17)11-19)10-14-4-2-3-5-16(14)18/h2-5,15,17H,6-13H2,1H3/t15-,17+/m0/s1.
What are the key properties of (5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine?
(5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine has a molecular weight of 308.40 g/mol, XLogP of 1.60, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,8aS)-7-[(2-fluorophenyl)methyl]-4-(2-methoxyethyl)-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine is sourced from PubChem (CID 97420204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).