1-(4-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindol-3-yl)ethanone

C20H21NO — CID 140986857

IUPAC1-(4-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindol-3-yl)ethanone
SMILESCC(=O)C1NCC2Cc3ccccc3C(c3ccccc3)C21
InChIInChI=1S/C20H21NO/c1-13(22)20-19-16(12-21-20)11-15-9-5-6-10-17(15)18(19)14-7-3-2-4-8-14/h2-10,16,18-21H,11-12H2,1H3
InChIKeyVFHCKRFUFDUYRG-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.17
Rot. Bonds2

About 1-(4-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindol-3-yl)ethanone

1-(4-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindol-3-yl)ethanone (PubChem CID 140986857) has the molecular formula C20H21NO and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-(4-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindol-3-yl)ethanone
PubChem CID140986857
Molecular FormulaC20H21NO
Molecular Weight291.39 g/mol
Exact Mass291.16
IUPAC Name1-(4-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindol-3-yl)ethanone
SMILESCC(=O)C1NCC2Cc3ccccc3C(c3ccccc3)C21
InChIInChI=1S/C20H21NO/c1-13(22)20-19-16(12-21-20)11-15-9-5-6-10-17(15)18(19)14-7-3-2-4-8-14/h2-10,16,18-21H,11-12H2,1H3
InChIKeyVFHCKRFUFDUYRG-UHFFFAOYSA-N
XLogP3.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindol-3-yl)ethanone?
The IUPAC name of 1-(4-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindol-3-yl)ethanone (CID 140986857) is 1-(4-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindol-3-yl)ethanone.
What is the SMILES notation for 1-(4-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindol-3-yl)ethanone?
The canonical SMILES for 1-(4-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindol-3-yl)ethanone is CC(=O)C1NCC2Cc3ccccc3C(c3ccccc3)C21.
What is the InChIKey of 1-(4-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindol-3-yl)ethanone?
The InChIKey is VFHCKRFUFDUYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO/c1-13(22)20-19-16(12-21-20)11-15-9-5-6-10-17(15)18(19)14-7-3-2-4-8-14/h2-10,16,18-21H,11-12H2,1H3.
What are the key properties of 1-(4-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindol-3-yl)ethanone?
1-(4-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindol-3-yl)ethanone has a molecular weight of 291.39 g/mol, XLogP of 3.17, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-phenyl-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindol-3-yl)ethanone is sourced from PubChem (CID 140986857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).