(3aS,10bR)-2-benzyl-8-fluoro-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole

C19H20FNO — CID 67167210

IUPAC(3aS,10bR)-2-benzyl-8-fluoro-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole
SMILESFc1ccc2c(c1)OCC[C@@H]1CN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C19H20FNO/c20-16-6-7-17-18-13-21(11-14-4-2-1-3-5-14)12-15(18)8-9-22-19(17)10-16/h1-7,10,15,18H,8-9,11-13H2/t15-,18-/m1/s1
InChIKeyWJFUJAJWWBLKLX-CRAIPNDOSA-N
MW297.37 g/mol
LogP3.82
Rot. Bonds2

About (3aS,10bR)-2-benzyl-8-fluoro-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole

(3aS,10bR)-2-benzyl-8-fluoro-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole (PubChem CID 67167210) has the molecular formula C19H20FNO and a molecular weight of 297.37 g/mol. Its IUPAC name is (3aS,10bR)-2-benzyl-8-fluoro-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole.

Molecular Properties

Compound Name(3aS,10bR)-2-benzyl-8-fluoro-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole
PubChem CID67167210
Molecular FormulaC19H20FNO
Molecular Weight297.37 g/mol
Exact Mass297.15
IUPAC Name(3aS,10bR)-2-benzyl-8-fluoro-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole
SMILESFc1ccc2c(c1)OCC[C@@H]1CN(Cc3ccccc3)C[C@@H]21
InChIInChI=1S/C19H20FNO/c20-16-6-7-17-18-13-21(11-14-4-2-1-3-5-14)12-15(18)8-9-22-19(17)10-16/h1-7,10,15,18H,8-9,11-13H2/t15-,18-/m1/s1
InChIKeyWJFUJAJWWBLKLX-CRAIPNDOSA-N
XLogP3.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.37
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,10bR)-2-benzyl-8-fluoro-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole with MolForge

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Related Compounds

(3aS,9bR)-2-benzyl-8-fluoro-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole
CID 100984538
(3aR,9bR)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrole
CID 15391229
5-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131658032
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
3-[(3R,4S)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one
CID 171770699
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
(4aS,9bS)-2-benzyl-8-fluoro-1,3,4,4a,5,9b-hexahydropyrido[4,3-b]indole
CID 90669760
methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
CID 59131001
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
(3aR,9bR)-2-benzyl-3,3a,4,9b-tetrahydro-1H-chromeno[3,4-c]pyrrol-9-ol
CID 15391231
(4R)-1-benzyl-4-(3,5-difluorophenyl)pyrrolidin-3-amine
CID 146550494
1-benzyl-3,4-diphenylpyrrolidine
CID 5136126

Frequently Asked Questions

What is the IUPAC name of (3aS,10bR)-2-benzyl-8-fluoro-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole?
The IUPAC name of (3aS,10bR)-2-benzyl-8-fluoro-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole (CID 67167210) is (3aS,10bR)-2-benzyl-8-fluoro-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole.
What is the SMILES notation for (3aS,10bR)-2-benzyl-8-fluoro-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole?
The canonical SMILES for (3aS,10bR)-2-benzyl-8-fluoro-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole is Fc1ccc2c(c1)OCC[C@@H]1CN(Cc3ccccc3)C[C@@H]21.
What is the InChIKey of (3aS,10bR)-2-benzyl-8-fluoro-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole?
The InChIKey is WJFUJAJWWBLKLX-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H20FNO/c20-16-6-7-17-18-13-21(11-14-4-2-1-3-5-14)12-15(18)8-9-22-19(17)10-16/h1-7,10,15,18H,8-9,11-13H2/t15-,18-/m1/s1.
What are the key properties of (3aS,10bR)-2-benzyl-8-fluoro-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole?
(3aS,10bR)-2-benzyl-8-fluoro-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole has a molecular weight of 297.37 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,10bR)-2-benzyl-8-fluoro-1,3,3a,4,5,10b-hexahydro-[1]benzoxepino[4,5-c]pyrrole is sourced from PubChem (CID 67167210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).