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

C34H41FN2O2 — CID 22856107

IUPAC1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[3-[1-(propan-2-ylamino)propan-2-yloxy]phenyl]ethanone
SMILESCC(C)NCC(C)Oc1cccc(CC(=O)N2C[C@@H]3[C@H](F)CCC(c4ccccc4)(c4ccccc4)[C@@H]3C2)c1
InChIInChI=1S/C34H41FN2O2/c1-24(2)36-21-25(3)39-29-16-10-11-26(19-29)20-33(38)37-22-30-31(23-37)34(18-17-32(30)35,27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-16,19,24-25,30-32,36H,17-18,20-23H2,1-3H3/t25?,30-,31+,32+/m0/s1
InChIKeyVNSFVAZCRJONGC-LZYNLJSHSA-N
MW528.71 g/mol
LogP6.19
Rot. Bonds9

About 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[3-[1-(propan-2-ylamino)propan-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-[3-[1-(propan-2-ylamino)propan-2-yloxy]phenyl]ethanone (PubChem CID 22856107) has the molecular formula C34H41FN2O2 and a molecular weight of 528.71 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-[3-[1-(propan-2-ylamino)propan-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-[3-[1-(propan-2-ylamino)propan-2-yloxy]phenyl]ethanone
PubChem CID22856107
Molecular FormulaC34H41FN2O2
Molecular Weight528.71 g/mol
Exact Mass528.32
IUPAC Name1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[3-[1-(propan-2-ylamino)propan-2-yloxy]phenyl]ethanone
SMILESCC(C)NCC(C)Oc1cccc(CC(=O)N2C[C@@H]3[C@H](F)CCC(c4ccccc4)(c4ccccc4)[C@@H]3C2)c1
InChIInChI=1S/C34H41FN2O2/c1-24(2)36-21-25(3)39-29-16-10-11-26(19-29)20-33(38)37-22-30-31(23-37)34(18-17-32(30)35,27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-16,19,24-25,30-32,36H,17-18,20-23H2,1-3H3/t25?,30-,31+,32+/m0/s1
InChIKeyVNSFVAZCRJONGC-LZYNLJSHSA-N
XLogP6.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.71
LogP ≤ 56.19
H-Bond Donors ≤ 51
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-[3-[1-(propan-2-ylamino)propan-2-yloxy]phenyl]ethanone with MolForge

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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-[3-[1-(propan-2-ylamino)propan-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-[3-[1-(propan-2-ylamino)propan-2-yloxy]phenyl]ethanone (CID 22856107) is 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[3-[1-(propan-2-ylamino)propan-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-[3-[1-(propan-2-ylamino)propan-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-[3-[1-(propan-2-ylamino)propan-2-yloxy]phenyl]ethanone is CC(C)NCC(C)Oc1cccc(CC(=O)N2C[C@@H]3[C@H](F)CCC(c4ccccc4)(c4ccccc4)[C@@H]3C2)c1.
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-[3-[1-(propan-2-ylamino)propan-2-yloxy]phenyl]ethanone?
The InChIKey is VNSFVAZCRJONGC-LZYNLJSHSA-N. The full InChI is InChI=1S/C34H41FN2O2/c1-24(2)36-21-25(3)39-29-16-10-11-26(19-29)20-33(38)37-22-30-31(23-37)34(18-17-32(30)35,27-12-6-4-7-13-27)28-14-8-5-9-15-28/h4-16,19,24-25,30-32,36H,17-18,20-23H2,1-3H3/t25?,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-[3-[1-(propan-2-ylamino)propan-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-[3-[1-(propan-2-ylamino)propan-2-yloxy]phenyl]ethanone has a molecular weight of 528.71 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 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-[3-[1-(propan-2-ylamino)propan-2-yloxy]phenyl]ethanone is sourced from PubChem (CID 22856107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).