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

C30H32FNO2 — CID 19384602

IUPAC1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1C(C)C(=O)N1CC2C(F)CCC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C30H32FNO2/c1-21(24-15-9-10-16-28(24)34-2)29(33)32-19-25-26(20-32)30(18-17-27(25)31,22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,21,25-27H,17-20H2,1-2H3
InChIKeyQTKWDWCHAPSAPF-UHFFFAOYSA-N
MW457.59 g/mol
LogP5.99
Rot. Bonds5

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

1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)propan-1-one (PubChem CID 19384602) has the molecular formula C30H32FNO2 and a molecular weight of 457.59 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)propan-1-one.

Molecular Properties

Compound Name1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)propan-1-one
PubChem CID19384602
Molecular FormulaC30H32FNO2
Molecular Weight457.59 g/mol
Exact Mass457.24
IUPAC Name1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1C(C)C(=O)N1CC2C(F)CCC(c3ccccc3)(c3ccccc3)C2C1
InChIInChI=1S/C30H32FNO2/c1-21(24-15-9-10-16-28(24)34-2)29(33)32-19-25-26(20-32)30(18-17-27(25)31,22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,21,25-27H,17-20H2,1-2H3
InChIKeyQTKWDWCHAPSAPF-UHFFFAOYSA-N
XLogP5.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.59
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)propan-1-one with MolForge

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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)propan-1-one?
The IUPAC name of 1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)propan-1-one (CID 19384602) is 1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)propan-1-one.
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)propan-1-one?
The canonical SMILES for 1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)propan-1-one is COc1ccccc1C(C)C(=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)propan-1-one?
The InChIKey is QTKWDWCHAPSAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32FNO2/c1-21(24-15-9-10-16-28(24)34-2)29(33)32-19-25-26(20-32)30(18-17-27(25)31,22-11-5-3-6-12-22)23-13-7-4-8-14-23/h3-16,21,25-27H,17-20H2,1-2H3.
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)propan-1-one?
1-(4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl)-2-(2-methoxyphenyl)propan-1-one has a molecular weight of 457.59 g/mol, XLogP of 5.99, 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)propan-1-one is sourced from PubChem (CID 19384602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).