1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]ethanone

C35H41FN2O2 — CID 22856108

IUPAC1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]ethanone
SMILESCC(CN1CCCC1)Oc1ccccc1CC(=O)N1C[C@@H]2[C@H](F)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C35H41FN2O2/c1-26(23-37-20-10-11-21-37)40-33-17-9-8-12-27(33)22-34(39)38-24-30-31(25-38)35(19-18-32(30)36,28-13-4-2-5-14-28)29-15-6-3-7-16-29/h2-9,12-17,26,30-32H,10-11,18-25H2,1H3/t26?,30-,31+,32+/m0/s1
InChIKeyKZGZNVHXNCTOLL-BUERQLCASA-N
MW540.72 g/mol
LogP6.28
Rot. Bonds8

About 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]ethanone

1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]ethanone (PubChem CID 22856108) has the molecular formula C35H41FN2O2 and a molecular weight of 540.72 g/mol. Its IUPAC name is 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]ethanone
PubChem CID22856108
Molecular FormulaC35H41FN2O2
Molecular Weight540.72 g/mol
Exact Mass540.32
IUPAC Name1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]ethanone
SMILESCC(CN1CCCC1)Oc1ccccc1CC(=O)N1C[C@@H]2[C@H](F)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C35H41FN2O2/c1-26(23-37-20-10-11-21-37)40-33-17-9-8-12-27(33)22-34(39)38-24-30-31(25-38)35(19-18-32(30)36,28-13-4-2-5-14-28)29-15-6-3-7-16-29/h2-9,12-17,26,30-32H,10-11,18-25H2,1H3/t26?,30-,31+,32+/m0/s1
InChIKeyKZGZNVHXNCTOLL-BUERQLCASA-N
XLogP6.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.72
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]ethanone?
The IUPAC name of 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]ethanone (CID 22856108) is 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]ethanone.
What is the SMILES notation for 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]ethanone?
The canonical SMILES for 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]ethanone is CC(CN1CCCC1)Oc1ccccc1CC(=O)N1C[C@@H]2[C@H](F)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1.
What is the InChIKey of 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]ethanone?
The InChIKey is KZGZNVHXNCTOLL-BUERQLCASA-N. The full InChI is InChI=1S/C35H41FN2O2/c1-26(23-37-20-10-11-21-37)40-33-17-9-8-12-27(33)22-34(39)38-24-30-31(25-38)35(19-18-32(30)36,28-13-4-2-5-14-28)29-15-6-3-7-16-29/h2-9,12-17,26,30-32H,10-11,18-25H2,1H3/t26?,30-,31+,32+/m0/s1.
What are the key properties of 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]ethanone?
1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]ethanone has a molecular weight of 540.72 g/mol, XLogP of 6.28, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]ethanone is sourced from PubChem (CID 22856108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).