(3S,3aR,8aS)-1-benzyl-3-(3-fluorophenyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrol-4-ol

C22H26FNO — CID 82017431

IUPAC(3S,3aR,8aS)-1-benzyl-3-(3-fluorophenyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrol-4-ol
SMILESOC1CCCC[C@H]2[C@H]1[C@@H](c1cccc(F)c1)CN2Cc1ccccc1
InChIInChI=1S/C22H26FNO/c23-18-10-6-9-17(13-18)19-15-24(14-16-7-2-1-3-8-16)20-11-4-5-12-21(25)22(19)20/h1-3,6-10,13,19-22,25H,4-5,11-12,14-15H2/t19-,20+,21?,22-/m1/s1
InChIKeySETGIDMDBVUFBQ-IUPYZPJSSA-N
MW339.45 g/mol
LogP4.34
Rot. Bonds3

About (3S,3aR,8aS)-1-benzyl-3-(3-fluorophenyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrol-4-ol

(3S,3aR,8aS)-1-benzyl-3-(3-fluorophenyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrol-4-ol (PubChem CID 82017431) has the molecular formula C22H26FNO and a molecular weight of 339.45 g/mol. Its IUPAC name is (3S,3aR,8aS)-1-benzyl-3-(3-fluorophenyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrol-4-ol.

Molecular Properties

Compound Name(3S,3aR,8aS)-1-benzyl-3-(3-fluorophenyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrol-4-ol
PubChem CID82017431
Molecular FormulaC22H26FNO
Molecular Weight339.45 g/mol
Exact Mass339.20
IUPAC Name(3S,3aR,8aS)-1-benzyl-3-(3-fluorophenyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrol-4-ol
SMILESOC1CCCC[C@H]2[C@H]1[C@@H](c1cccc(F)c1)CN2Cc1ccccc1
InChIInChI=1S/C22H26FNO/c23-18-10-6-9-17(13-18)19-15-24(14-16-7-2-1-3-8-16)20-11-4-5-12-21(25)22(19)20/h1-3,6-10,13,19-22,25H,4-5,11-12,14-15H2/t19-,20+,21?,22-/m1/s1
InChIKeySETGIDMDBVUFBQ-IUPYZPJSSA-N
XLogP4.34
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3S,3aR,8aS)-1-benzyl-3-(3-fluorophenyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrol-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,8aS)-1-benzyl-3-(3-fluorophenyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrol-4-ol?
The IUPAC name of (3S,3aR,8aS)-1-benzyl-3-(3-fluorophenyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrol-4-ol (CID 82017431) is (3S,3aR,8aS)-1-benzyl-3-(3-fluorophenyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrol-4-ol.
What is the SMILES notation for (3S,3aR,8aS)-1-benzyl-3-(3-fluorophenyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrol-4-ol?
The canonical SMILES for (3S,3aR,8aS)-1-benzyl-3-(3-fluorophenyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrol-4-ol is OC1CCCC[C@H]2[C@H]1[C@@H](c1cccc(F)c1)CN2Cc1ccccc1.
What is the InChIKey of (3S,3aR,8aS)-1-benzyl-3-(3-fluorophenyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrol-4-ol?
The InChIKey is SETGIDMDBVUFBQ-IUPYZPJSSA-N. The full InChI is InChI=1S/C22H26FNO/c23-18-10-6-9-17(13-18)19-15-24(14-16-7-2-1-3-8-16)20-11-4-5-12-21(25)22(19)20/h1-3,6-10,13,19-22,25H,4-5,11-12,14-15H2/t19-,20+,21?,22-/m1/s1.
What are the key properties of (3S,3aR,8aS)-1-benzyl-3-(3-fluorophenyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrol-4-ol?
(3S,3aR,8aS)-1-benzyl-3-(3-fluorophenyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrol-4-ol has a molecular weight of 339.45 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,8aS)-1-benzyl-3-(3-fluorophenyl)-3,3a,4,5,6,7,8,8a-octahydro-2H-cyclohepta[b]pyrrol-4-ol is sourced from PubChem (CID 82017431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).