1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[1-[2-hydroxyethyl(methyl)amino]propan-2-yloxy]-2-phenylethanone

C34H41FN2O3 — CID 22856109

IUPAC1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[1-[2-hydroxyethyl(methyl)amino]propan-2-yloxy]-2-phenylethanone
SMILESCC(CN(C)CCO)OC(C(=O)N1C[C@@H]2[C@H](F)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1)c1ccccc1
InChIInChI=1S/C34H41FN2O3/c1-25(22-36(2)20-21-38)40-32(26-12-6-3-7-13-26)33(39)37-23-29-30(24-37)34(19-18-31(29)35,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-17,25,29-32,38H,18-24H2,1-2H3/t25?,29-,30+,31+,32?/m0/s1
InChIKeyMACGJLZDXGSXAS-GUEHBYOUSA-N
MW544.71 g/mol
LogP5.25
Rot. Bonds10

About 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[1-[2-hydroxyethyl(methyl)amino]propan-2-yloxy]-2-phenylethanone

1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[1-[2-hydroxyethyl(methyl)amino]propan-2-yloxy]-2-phenylethanone (PubChem CID 22856109) has the molecular formula C34H41FN2O3 and a molecular weight of 544.71 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-[1-[2-hydroxyethyl(methyl)amino]propan-2-yloxy]-2-phenylethanone.

Molecular Properties

Compound Name1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[1-[2-hydroxyethyl(methyl)amino]propan-2-yloxy]-2-phenylethanone
PubChem CID22856109
Molecular FormulaC34H41FN2O3
Molecular Weight544.71 g/mol
Exact Mass544.31
IUPAC Name1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[1-[2-hydroxyethyl(methyl)amino]propan-2-yloxy]-2-phenylethanone
SMILESCC(CN(C)CCO)OC(C(=O)N1C[C@@H]2[C@H](F)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1)c1ccccc1
InChIInChI=1S/C34H41FN2O3/c1-25(22-36(2)20-21-38)40-32(26-12-6-3-7-13-26)33(39)37-23-29-30(24-37)34(19-18-31(29)35,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-17,25,29-32,38H,18-24H2,1-2H3/t25?,29-,30+,31+,32?/m0/s1
InChIKeyMACGJLZDXGSXAS-GUEHBYOUSA-N
XLogP5.25
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.71
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[1-[2-hydroxyethyl(methyl)amino]propan-2-yloxy]-2-phenylethanone 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-[1-[2-hydroxyethyl(methyl)amino]propan-2-yloxy]-2-phenylethanone?
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-[1-[2-hydroxyethyl(methyl)amino]propan-2-yloxy]-2-phenylethanone (CID 22856109) is 1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[1-[2-hydroxyethyl(methyl)amino]propan-2-yloxy]-2-phenylethanone.
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-[1-[2-hydroxyethyl(methyl)amino]propan-2-yloxy]-2-phenylethanone?
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-[1-[2-hydroxyethyl(methyl)amino]propan-2-yloxy]-2-phenylethanone is CC(CN(C)CCO)OC(C(=O)N1C[C@@H]2[C@H](F)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1)c1ccccc1.
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-[1-[2-hydroxyethyl(methyl)amino]propan-2-yloxy]-2-phenylethanone?
The InChIKey is MACGJLZDXGSXAS-GUEHBYOUSA-N. The full InChI is InChI=1S/C34H41FN2O3/c1-25(22-36(2)20-21-38)40-32(26-12-6-3-7-13-26)33(39)37-23-29-30(24-37)34(19-18-31(29)35,27-14-8-4-9-15-27)28-16-10-5-11-17-28/h3-17,25,29-32,38H,18-24H2,1-2H3/t25?,29-,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-[1-[2-hydroxyethyl(methyl)amino]propan-2-yloxy]-2-phenylethanone?
1-[(3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-2-[1-[2-hydroxyethyl(methyl)amino]propan-2-yloxy]-2-phenylethanone has a molecular weight of 544.71 g/mol, XLogP of 5.25, 10 rotatable bonds, 1 hydrogen bond donors, and 4 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-[1-[2-hydroxyethyl(methyl)amino]propan-2-yloxy]-2-phenylethanone is sourced from PubChem (CID 22856109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).