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

C26H22N2O — CID 159389860

IUPAC3-(2-methyl-3-pyridinyl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one
SMILESCc1ncccc1C1=NCc2cc3c(cc21)C=C(C(C)c1ccccc1)C(=O)C3
InChIInChI=1S/C26H22N2O/c1-16(18-7-4-3-5-8-18)23-12-20-13-24-21(11-19(20)14-25(23)29)15-28-26(24)22-9-6-10-27-17(22)2/h3-13,16H,14-15H2,1-2H3
InChIKeyWVEPOPKQVUHDGF-UHFFFAOYSA-N
MW378.48 g/mol
LogP5.05
Rot. Bonds3

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

3-(2-methyl-3-pyridinyl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one (PubChem CID 159389860) has the molecular formula C26H22N2O and a molecular weight of 378.48 g/mol. Its IUPAC name is 3-(2-methyl-3-pyridinyl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one.

Molecular Properties

Compound Name3-(2-methyl-3-pyridinyl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one
PubChem CID159389860
Molecular FormulaC26H22N2O
Molecular Weight378.48 g/mol
Exact Mass378.17
IUPAC Name3-(2-methyl-3-pyridinyl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one
SMILESCc1ncccc1C1=NCc2cc3c(cc21)C=C(C(C)c1ccccc1)C(=O)C3
InChIInChI=1S/C26H22N2O/c1-16(18-7-4-3-5-8-18)23-12-20-13-24-21(11-19(20)14-25(23)29)15-28-26(24)22-9-6-10-27-17(22)2/h3-13,16H,14-15H2,1-2H3
InChIKeyWVEPOPKQVUHDGF-UHFFFAOYSA-N
XLogP5.05
TPSA42.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.48
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(1-phenylethyl)-3-pyridin-3-yl-1,8-dihydrobenzo[f]isoindol-7-one
CID 159288470
6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-1,8-dihydrobenzo[f]isoindol-7-one
CID 159152012
6-[(1S)-1-phenylethyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 92974392
7-(2,6-dimethyl-4-pyridinyl)-N-[(1R)-1-phenylethyl]-3,5-dihydropyrrolo[3,4-f]indole-2-carboxamide
CID 159355926
8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one
CID 158986056
(NZ)-N-[2-phenyl-1-(1-pyridin-4-yl-3,5-dihydrocyclopenta[f]isoindol-6-yl)ethylidene]hydroxylamine
CID 172957272
2-methyl-3-(4-phenylphenyl)pyridine
CID 90167639
N-(1-phenylethyl)-7H-pyrrolo[3,4-b]pyridine-5-sulfonamide
CID 162256037
5-propan-2-yl-7H-1,6-naphthyridin-8-one
CID 134285631
2-methyl-1,3-bis(1-phenylethyl)benzene
CID 58862393
(4S)-1-[3-(2-fluoro-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-4-phenylpentan-2-one
CID 148560025
6,11-dihydropyrido[2,3-b][1]benzazepin-5-one
CID 58901622

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-pyridinyl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one?
The IUPAC name of 3-(2-methyl-3-pyridinyl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one (CID 159389860) is 3-(2-methyl-3-pyridinyl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one.
What is the SMILES notation for 3-(2-methyl-3-pyridinyl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one?
The canonical SMILES for 3-(2-methyl-3-pyridinyl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one is Cc1ncccc1C1=NCc2cc3c(cc21)C=C(C(C)c1ccccc1)C(=O)C3.
What is the InChIKey of 3-(2-methyl-3-pyridinyl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one?
The InChIKey is WVEPOPKQVUHDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O/c1-16(18-7-4-3-5-8-18)23-12-20-13-24-21(11-19(20)14-25(23)29)15-28-26(24)22-9-6-10-27-17(22)2/h3-13,16H,14-15H2,1-2H3.
What are the key properties of 3-(2-methyl-3-pyridinyl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one?
3-(2-methyl-3-pyridinyl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one has a molecular weight of 378.48 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-pyridinyl)-6-(1-phenylethyl)-1,8-dihydrobenzo[f]isoindol-7-one is sourced from PubChem (CID 159389860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).