1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)ethanone

C29H30FNO2 — CID 19384610

IUPAC1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CC2C(F)CCC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C29H30FNO2/c1-33-27-15-9-8-10-21(27)18-28(32)31-19-24-25(20-31)29(17-16-26(24)30,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-15,24-26H,16-20H2,1H3
InChIKeyCFVSYGKKTMKLTD-UHFFFAOYSA-N
MW443.56 g/mol
LogP5.43
Rot. Bonds5

About 1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)ethanone

1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)ethanone (PubChem CID 19384610) has the molecular formula C29H30FNO2 and a molecular weight of 443.56 g/mol. Its IUPAC name is 1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)ethanone
PubChem CID19384610
Molecular FormulaC29H30FNO2
Molecular Weight443.56 g/mol
Exact Mass443.23
IUPAC Name1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)ethanone
SMILESCOc1ccccc1CC(=O)N1CC2C(F)CCC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C29H30FNO2/c1-33-27-15-9-8-10-21(27)18-28(32)31-19-24-25(20-31)29(17-16-26(24)30,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-15,24-26H,16-20H2,1H3
InChIKeyCFVSYGKKTMKLTD-UHFFFAOYSA-N
XLogP5.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)ethanone?
The IUPAC name of 1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)ethanone (CID 19384610) is 1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)ethanone?
The canonical SMILES for 1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)ethanone is COc1ccccc1CC(=O)N1CC2C(F)CCC(c3ccccc3)(c3ccccc3)C2C1.
What is the InChIKey of 1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)ethanone?
The InChIKey is CFVSYGKKTMKLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30FNO2/c1-33-27-15-9-8-10-21(27)18-28(32)31-19-24-25(20-31)29(17-16-26(24)30,22-11-4-2-5-12-22)23-13-6-3-7-14-23/h2-15,24-26H,16-20H2,1H3.
What are the key properties of 1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)ethanone?
1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)ethanone has a molecular weight of 443.56 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)ethanone is sourced from PubChem (CID 19384610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).