(3R,3aS,8aR)-1-benzyl-3-(3-fluorophenyl)-3,3a,5,6,8,8a-hexahydro-2H-oxepino[3,4-b]pyrrol-4-one

C21H22FNO2 — CID 97312314

IUPAC(3R,3aS,8aR)-1-benzyl-3-(3-fluorophenyl)-3,3a,5,6,8,8a-hexahydro-2H-oxepino[3,4-b]pyrrol-4-one
SMILESO=C1CCOC[C@H]2[C@@H]1[C@H](c1cccc(F)c1)CN2Cc1ccccc1
InChIInChI=1S/C21H22FNO2/c22-17-8-4-7-16(11-17)18-13-23(12-15-5-2-1-3-6-15)19-14-25-10-9-20(24)21(18)19/h1-8,11,18-19,21H,9-10,12-14H2/t18-,19-,21-/m0/s1
InChIKeyIBYGCEXYWLDSTD-ZJOUEHCJSA-N
MW339.41 g/mol
LogP3.40
Rot. Bonds3

About (3R,3aS,8aR)-1-benzyl-3-(3-fluorophenyl)-3,3a,5,6,8,8a-hexahydro-2H-oxepino[3,4-b]pyrrol-4-one

(3R,3aS,8aR)-1-benzyl-3-(3-fluorophenyl)-3,3a,5,6,8,8a-hexahydro-2H-oxepino[3,4-b]pyrrol-4-one (PubChem CID 97312314) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is (3R,3aS,8aR)-1-benzyl-3-(3-fluorophenyl)-3,3a,5,6,8,8a-hexahydro-2H-oxepino[3,4-b]pyrrol-4-one.

Molecular Properties

Compound Name(3R,3aS,8aR)-1-benzyl-3-(3-fluorophenyl)-3,3a,5,6,8,8a-hexahydro-2H-oxepino[3,4-b]pyrrol-4-one
PubChem CID97312314
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Name(3R,3aS,8aR)-1-benzyl-3-(3-fluorophenyl)-3,3a,5,6,8,8a-hexahydro-2H-oxepino[3,4-b]pyrrol-4-one
SMILESO=C1CCOC[C@H]2[C@@H]1[C@H](c1cccc(F)c1)CN2Cc1ccccc1
InChIInChI=1S/C21H22FNO2/c22-17-8-4-7-16(11-17)18-13-23(12-15-5-2-1-3-6-15)19-14-25-10-9-20(24)21(18)19/h1-8,11,18-19,21H,9-10,12-14H2/t18-,19-,21-/m0/s1
InChIKeyIBYGCEXYWLDSTD-ZJOUEHCJSA-N
XLogP3.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R,3aS,8aR)-1-benzyl-3-(3-fluorophenyl)-3,3a,5,6,8,8a-hexahydro-2H-oxepino[3,4-b]pyrrol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,8aR)-1-benzyl-3-(3-fluorophenyl)-3,3a,5,6,8,8a-hexahydro-2H-oxepino[3,4-b]pyrrol-4-one?
The IUPAC name of (3R,3aS,8aR)-1-benzyl-3-(3-fluorophenyl)-3,3a,5,6,8,8a-hexahydro-2H-oxepino[3,4-b]pyrrol-4-one (CID 97312314) is (3R,3aS,8aR)-1-benzyl-3-(3-fluorophenyl)-3,3a,5,6,8,8a-hexahydro-2H-oxepino[3,4-b]pyrrol-4-one.
What is the SMILES notation for (3R,3aS,8aR)-1-benzyl-3-(3-fluorophenyl)-3,3a,5,6,8,8a-hexahydro-2H-oxepino[3,4-b]pyrrol-4-one?
The canonical SMILES for (3R,3aS,8aR)-1-benzyl-3-(3-fluorophenyl)-3,3a,5,6,8,8a-hexahydro-2H-oxepino[3,4-b]pyrrol-4-one is O=C1CCOC[C@H]2[C@@H]1[C@H](c1cccc(F)c1)CN2Cc1ccccc1.
What is the InChIKey of (3R,3aS,8aR)-1-benzyl-3-(3-fluorophenyl)-3,3a,5,6,8,8a-hexahydro-2H-oxepino[3,4-b]pyrrol-4-one?
The InChIKey is IBYGCEXYWLDSTD-ZJOUEHCJSA-N. The full InChI is InChI=1S/C21H22FNO2/c22-17-8-4-7-16(11-17)18-13-23(12-15-5-2-1-3-6-15)19-14-25-10-9-20(24)21(18)19/h1-8,11,18-19,21H,9-10,12-14H2/t18-,19-,21-/m0/s1.
What are the key properties of (3R,3aS,8aR)-1-benzyl-3-(3-fluorophenyl)-3,3a,5,6,8,8a-hexahydro-2H-oxepino[3,4-b]pyrrol-4-one?
(3R,3aS,8aR)-1-benzyl-3-(3-fluorophenyl)-3,3a,5,6,8,8a-hexahydro-2H-oxepino[3,4-b]pyrrol-4-one has a molecular weight of 339.41 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,8aR)-1-benzyl-3-(3-fluorophenyl)-3,3a,5,6,8,8a-hexahydro-2H-oxepino[3,4-b]pyrrol-4-one is sourced from PubChem (CID 97312314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).