[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-phenyloxan-4-yl)methanone

C26H30FNO2 — CID 110138743

IUPAC[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-phenyloxan-4-yl)methanone
SMILESO=C(N1C[C@H]2CC[C@H](Cc3cccc(F)c3)[C@H]2C1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C26H30FNO2/c27-23-8-4-5-19(16-23)15-20-9-10-21-17-28(18-24(20)21)25(29)26(11-13-30-14-12-26)22-6-2-1-3-7-22/h1-8,16,20-21,24H,9-15,17-18H2/t20-,21-,24-/m1/s1
InChIKeyBEJQLSVKGAWYTL-PQNGQFLHSA-N
MW407.53 g/mol
LogP4.60
Rot. Bonds4

About [(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-phenyloxan-4-yl)methanone

[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-phenyloxan-4-yl)methanone (PubChem CID 110138743) has the molecular formula C26H30FNO2 and a molecular weight of 407.53 g/mol. Its IUPAC name is [(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-phenyloxan-4-yl)methanone.

Molecular Properties

Compound Name[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-phenyloxan-4-yl)methanone
PubChem CID110138743
Molecular FormulaC26H30FNO2
Molecular Weight407.53 g/mol
Exact Mass407.23
IUPAC Name[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-phenyloxan-4-yl)methanone
SMILESO=C(N1C[C@H]2CC[C@H](Cc3cccc(F)c3)[C@H]2C1)C1(c2ccccc2)CCOCC1
InChIInChI=1S/C26H30FNO2/c27-23-8-4-5-19(16-23)15-20-9-10-21-17-28(18-24(20)21)25(29)26(11-13-30-14-12-26)22-6-2-1-3-7-22/h1-8,16,20-21,24H,9-15,17-18H2/t20-,21-,24-/m1/s1
InChIKeyBEJQLSVKGAWYTL-PQNGQFLHSA-N
XLogP4.60
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.53
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-phenyloxan-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-phenyloxan-4-yl)methanone?
The IUPAC name of [(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-phenyloxan-4-yl)methanone (CID 110138743) is [(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-phenyloxan-4-yl)methanone.
What is the SMILES notation for [(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-phenyloxan-4-yl)methanone?
The canonical SMILES for [(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-phenyloxan-4-yl)methanone is O=C(N1C[C@H]2CC[C@H](Cc3cccc(F)c3)[C@H]2C1)C1(c2ccccc2)CCOCC1.
What is the InChIKey of [(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-phenyloxan-4-yl)methanone?
The InChIKey is BEJQLSVKGAWYTL-PQNGQFLHSA-N. The full InChI is InChI=1S/C26H30FNO2/c27-23-8-4-5-19(16-23)15-20-9-10-21-17-28(18-24(20)21)25(29)26(11-13-30-14-12-26)22-6-2-1-3-7-22/h1-8,16,20-21,24H,9-15,17-18H2/t20-,21-,24-/m1/s1.
What are the key properties of [(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-phenyloxan-4-yl)methanone?
[(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-phenyloxan-4-yl)methanone has a molecular weight of 407.53 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6aS)-4-[(3-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(4-phenyloxan-4-yl)methanone is sourced from PubChem (CID 110138743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).