6-(1-phenylethyl)-3-pyridin-3-yl-1,8-dihydrobenzo[f]isoindol-7-one

C25H20N2O — CID 159288470

IUPAC6-(1-phenylethyl)-3-pyridin-3-yl-1,8-dihydrobenzo[f]isoindol-7-one
SMILESCC(C1=Cc2cc3c(cc2CC1=O)CN=C3c1cccnc1)c1ccccc1
InChIInChI=1S/C25H20N2O/c1-16(17-6-3-2-4-7-17)22-11-20-12-23-21(10-19(20)13-24(22)28)15-27-25(23)18-8-5-9-26-14-18/h2-12,14,16H,13,15H2,1H3
InChIKeyKZUQXRMUPRWKDM-UHFFFAOYSA-N
MW364.45 g/mol
LogP4.74
Rot. Bonds3

About 6-(1-phenylethyl)-3-pyridin-3-yl-1,8-dihydrobenzo[f]isoindol-7-one

6-(1-phenylethyl)-3-pyridin-3-yl-1,8-dihydrobenzo[f]isoindol-7-one (PubChem CID 159288470) has the molecular formula C25H20N2O and a molecular weight of 364.45 g/mol. Its IUPAC name is 6-(1-phenylethyl)-3-pyridin-3-yl-1,8-dihydrobenzo[f]isoindol-7-one.

Molecular Properties

Compound Name6-(1-phenylethyl)-3-pyridin-3-yl-1,8-dihydrobenzo[f]isoindol-7-one
PubChem CID159288470
Molecular FormulaC25H20N2O
Molecular Weight364.45 g/mol
Exact Mass364.16
IUPAC Name6-(1-phenylethyl)-3-pyridin-3-yl-1,8-dihydrobenzo[f]isoindol-7-one
SMILESCC(C1=Cc2cc3c(cc2CC1=O)CN=C3c1cccnc1)c1ccccc1
InChIInChI=1S/C25H20N2O/c1-16(17-6-3-2-4-7-17)22-11-20-12-23-21(10-19(20)13-24(22)28)15-27-25(23)18-8-5-9-26-14-18/h2-12,14,16H,13,15H2,1H3
InChIKeyKZUQXRMUPRWKDM-UHFFFAOYSA-N
XLogP4.74
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(1-phenylethyl)-3-pyridin-3-yl-1,8-dihydrobenzo[f]isoindol-7-one?
The IUPAC name of 6-(1-phenylethyl)-3-pyridin-3-yl-1,8-dihydrobenzo[f]isoindol-7-one (CID 159288470) is 6-(1-phenylethyl)-3-pyridin-3-yl-1,8-dihydrobenzo[f]isoindol-7-one.
What is the SMILES notation for 6-(1-phenylethyl)-3-pyridin-3-yl-1,8-dihydrobenzo[f]isoindol-7-one?
The canonical SMILES for 6-(1-phenylethyl)-3-pyridin-3-yl-1,8-dihydrobenzo[f]isoindol-7-one is CC(C1=Cc2cc3c(cc2CC1=O)CN=C3c1cccnc1)c1ccccc1.
What is the InChIKey of 6-(1-phenylethyl)-3-pyridin-3-yl-1,8-dihydrobenzo[f]isoindol-7-one?
The InChIKey is KZUQXRMUPRWKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O/c1-16(17-6-3-2-4-7-17)22-11-20-12-23-21(10-19(20)13-24(22)28)15-27-25(23)18-8-5-9-26-14-18/h2-12,14,16H,13,15H2,1H3.
What are the key properties of 6-(1-phenylethyl)-3-pyridin-3-yl-1,8-dihydrobenzo[f]isoindol-7-one?
6-(1-phenylethyl)-3-pyridin-3-yl-1,8-dihydrobenzo[f]isoindol-7-one has a molecular weight of 364.45 g/mol, XLogP of 4.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-phenylethyl)-3-pyridin-3-yl-1,8-dihydrobenzo[f]isoindol-7-one is sourced from PubChem (CID 159288470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).