6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-1,8-dihydrobenzo[f]isoindol-7-one

C26H28N2O — CID 159152012

IUPAC6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-1,8-dihydrobenzo[f]isoindol-7-one
SMILESCc1cc(C2=NCc3cc4c(cc32)C=C(C(C)C2CCCCC2)C(=O)C4)ccn1
InChIInChI=1S/C26H28N2O/c1-16-10-19(8-9-27-16)26-24-13-21-12-23(17(2)18-6-4-3-5-7-18)25(29)14-20(21)11-22(24)15-28-26/h8-13,17-18H,3-7,14-15H2,1-2H3
InChIKeyKJKMQYMIJPPFAY-UHFFFAOYSA-N
MW384.52 g/mol
LogP5.47
Rot. Bonds3

About 6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-1,8-dihydrobenzo[f]isoindol-7-one

6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-1,8-dihydrobenzo[f]isoindol-7-one (PubChem CID 159152012) has the molecular formula C26H28N2O and a molecular weight of 384.52 g/mol. Its IUPAC name is 6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-1,8-dihydrobenzo[f]isoindol-7-one.

Molecular Properties

Compound Name6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-1,8-dihydrobenzo[f]isoindol-7-one
PubChem CID159152012
Molecular FormulaC26H28N2O
Molecular Weight384.52 g/mol
Exact Mass384.22
IUPAC Name6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-1,8-dihydrobenzo[f]isoindol-7-one
SMILESCc1cc(C2=NCc3cc4c(cc32)C=C(C(C)C2CCCCC2)C(=O)C4)ccn1
InChIInChI=1S/C26H28N2O/c1-16-10-19(8-9-27-16)26-24-13-21-12-23(17(2)18-6-4-3-5-7-18)25(29)14-20(21)11-22(24)15-28-26/h8-13,17-18H,3-7,14-15H2,1-2H3
InChIKeyKJKMQYMIJPPFAY-UHFFFAOYSA-N
XLogP5.47
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-1,8-dihydrobenzo[f]isoindol-7-one?
The IUPAC name of 6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-1,8-dihydrobenzo[f]isoindol-7-one (CID 159152012) is 6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-1,8-dihydrobenzo[f]isoindol-7-one.
What is the SMILES notation for 6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-1,8-dihydrobenzo[f]isoindol-7-one?
The canonical SMILES for 6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-1,8-dihydrobenzo[f]isoindol-7-one is Cc1cc(C2=NCc3cc4c(cc32)C=C(C(C)C2CCCCC2)C(=O)C4)ccn1.
What is the InChIKey of 6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-1,8-dihydrobenzo[f]isoindol-7-one?
The InChIKey is KJKMQYMIJPPFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O/c1-16-10-19(8-9-27-16)26-24-13-21-12-23(17(2)18-6-4-3-5-7-18)25(29)14-20(21)11-22(24)15-28-26/h8-13,17-18H,3-7,14-15H2,1-2H3.
What are the key properties of 6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-1,8-dihydrobenzo[f]isoindol-7-one?
6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-1,8-dihydrobenzo[f]isoindol-7-one has a molecular weight of 384.52 g/mol, XLogP of 5.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-1,8-dihydrobenzo[f]isoindol-7-one is sourced from PubChem (CID 159152012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).