(3R,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole

C23H28FNO3 — CID 93239109

IUPAC(3R,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
SMILESCOc1cc([C@@H]2CN(Cc3ccc(F)cc3)[C@H]3CCC[C@H]23)cc(OC)c1OC
InChIInChI=1S/C23H28FNO3/c1-26-21-11-16(12-22(27-2)23(21)28-3)19-14-25(20-6-4-5-18(19)20)13-15-7-9-17(24)10-8-15/h7-12,18-20H,4-6,13-14H2,1-3H3/t18-,19+,20+/m1/s1
InChIKeyXPFKCAOXTKOTDL-AABGKKOBSA-N
MW385.48 g/mol
LogP4.62
Rot. Bonds6

About (3R,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole

(3R,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole (PubChem CID 93239109) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is (3R,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole.

Molecular Properties

Compound Name(3R,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
PubChem CID93239109
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name(3R,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole
SMILESCOc1cc([C@@H]2CN(Cc3ccc(F)cc3)[C@H]3CCC[C@H]23)cc(OC)c1OC
InChIInChI=1S/C23H28FNO3/c1-26-21-11-16(12-22(27-2)23(21)28-3)19-14-25(20-6-4-5-18(19)20)13-15-7-9-17(24)10-8-15/h7-12,18-20H,4-6,13-14H2,1-3H3/t18-,19+,20+/m1/s1
InChIKeyXPFKCAOXTKOTDL-AABGKKOBSA-N
XLogP4.62
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.48
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3R,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole?
The IUPAC name of (3R,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole (CID 93239109) is (3R,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole.
What is the SMILES notation for (3R,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole?
The canonical SMILES for (3R,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole is COc1cc([C@@H]2CN(Cc3ccc(F)cc3)[C@H]3CCC[C@H]23)cc(OC)c1OC.
What is the InChIKey of (3R,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole?
The InChIKey is XPFKCAOXTKOTDL-AABGKKOBSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-26-21-11-16(12-22(27-2)23(21)28-3)19-14-25(20-6-4-5-18(19)20)13-15-7-9-17(24)10-8-15/h7-12,18-20H,4-6,13-14H2,1-3H3/t18-,19+,20+/m1/s1.
What are the key properties of (3R,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole?
(3R,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole has a molecular weight of 385.48 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-1-[(4-fluorophenyl)methyl]-3-(3,4,5-trimethoxyphenyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole is sourced from PubChem (CID 93239109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).