[(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H25FN2O3 — CID 155397497

IUPAC[(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN1C[C@H]2[C@@H](C1)OC[C@H]2OC(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H25FN2O3/c1-25-12-19-20(13-25)28-14-21(19)29-23(27)26-11-10-15-4-2-3-5-18(15)22(26)16-6-8-17(24)9-7-16/h2-9,19-22H,10-14H2,1H3/t19-,20+,21+,22-/m0/s1
InChIKeyUVRZXEBYIKXAFZ-CBPXPLCBSA-N
MW396.46 g/mol
LogP3.24
Rot. Bonds2

About [(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate

[(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 155397497) has the molecular formula C23H25FN2O3 and a molecular weight of 396.46 g/mol. Its IUPAC name is [(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Name[(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID155397497
Molecular FormulaC23H25FN2O3
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Name[(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCN1C[C@H]2[C@@H](C1)OC[C@H]2OC(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C23H25FN2O3/c1-25-12-19-20(13-25)28-14-21(19)29-23(27)26-11-10-15-4-2-3-5-18(15)22(26)16-6-8-17(24)9-7-16/h2-9,19-22H,10-14H2,1H3/t19-,20+,21+,22-/m0/s1
InChIKeyUVRZXEBYIKXAFZ-CBPXPLCBSA-N
XLogP3.24
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of [(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 155397497) is [(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for [(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for [(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is CN1C[C@H]2[C@@H](C1)OC[C@H]2OC(=O)N1CCc2ccccc2[C@@H]1c1ccc(F)cc1.
What is the InChIKey of [(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is UVRZXEBYIKXAFZ-CBPXPLCBSA-N. The full InChI is InChI=1S/C23H25FN2O3/c1-25-12-19-20(13-25)28-14-21(19)29-23(27)26-11-10-15-4-2-3-5-18(15)22(26)16-6-8-17(24)9-7-16/h2-9,19-22H,10-14H2,1H3/t19-,20+,21+,22-/m0/s1.
What are the key properties of [(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate?
[(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 396.46 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl] (1S)-1-(4-fluorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 155397497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).