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

C16H21FN2O2 — CID 97420286

IUPAC1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
SMILESCC(=O)N1CCO[C@@H]2CN(Cc3ccccc3F)C[C@@H]2C1
InChIInChI=1S/C16H21FN2O2/c1-12(20)19-6-7-21-16-11-18(9-14(16)10-19)8-13-4-2-3-5-15(13)17/h2-5,14,16H,6-11H2,1H3/t14-,16-/m1/s1
InChIKeyBHQPTAXJMAAYBR-GDBMZVCRSA-N
MW292.35 g/mol
LogP1.50
Rot. Bonds2

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

1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone (PubChem CID 97420286) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone.

Molecular Properties

Compound Name1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
PubChem CID97420286
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone
SMILESCC(=O)N1CCO[C@@H]2CN(Cc3ccccc3F)C[C@@H]2C1
InChIInChI=1S/C16H21FN2O2/c1-12(20)19-6-7-21-16-11-18(9-14(16)10-19)8-13-4-2-3-5-15(13)17/h2-5,14,16H,6-11H2,1H3/t14-,16-/m1/s1
InChIKeyBHQPTAXJMAAYBR-GDBMZVCRSA-N
XLogP1.50
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone?
The IUPAC name of 1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone (CID 97420286) is 1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone.
What is the SMILES notation for 1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone?
The canonical SMILES for 1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone is CC(=O)N1CCO[C@@H]2CN(Cc3ccccc3F)C[C@@H]2C1.
What is the InChIKey of 1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone?
The InChIKey is BHQPTAXJMAAYBR-GDBMZVCRSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-12(20)19-6-7-21-16-11-18(9-14(16)10-19)8-13-4-2-3-5-15(13)17/h2-5,14,16H,6-11H2,1H3/t14-,16-/m1/s1.
What are the key properties of 1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone?
1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone has a molecular weight of 292.35 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5aR,8aS)-7-[(2-fluorophenyl)methyl]-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepin-4-yl]ethanone is sourced from PubChem (CID 97420286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).