3-hydroxy-2-phenyl-7-(4-pyridin-2-ylphenyl)-3H-benzo[de]isoquinolin-1-one

C29H20N2O2 — CID 153035855

IUPAC3-hydroxy-2-phenyl-7-(4-pyridin-2-ylphenyl)-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2ccc(-c3ccc(-c4ccccn4)cc3)c3cccc(c23)C(O)N1c1ccccc1
InChIInChI=1S/C29H20N2O2/c32-28-24-10-6-9-23-22(19-12-14-20(15-13-19)26-11-4-5-18-30-26)16-17-25(27(23)24)29(33)31(28)21-7-2-1-3-8-21/h1-18,28,32H
InChIKeyVESPDNRHODPXIR-UHFFFAOYSA-N
MW428.49 g/mol
LogP6.22
Rot. Bonds3

About 3-hydroxy-2-phenyl-7-(4-pyridin-2-ylphenyl)-3H-benzo[de]isoquinolin-1-one

3-hydroxy-2-phenyl-7-(4-pyridin-2-ylphenyl)-3H-benzo[de]isoquinolin-1-one (PubChem CID 153035855) has the molecular formula C29H20N2O2 and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-hydroxy-2-phenyl-7-(4-pyridin-2-ylphenyl)-3H-benzo[de]isoquinolin-1-one.

Molecular Properties

Compound Name3-hydroxy-2-phenyl-7-(4-pyridin-2-ylphenyl)-3H-benzo[de]isoquinolin-1-one
PubChem CID153035855
Molecular FormulaC29H20N2O2
Molecular Weight428.49 g/mol
Exact Mass428.15
IUPAC Name3-hydroxy-2-phenyl-7-(4-pyridin-2-ylphenyl)-3H-benzo[de]isoquinolin-1-one
SMILESO=C1c2ccc(-c3ccc(-c4ccccn4)cc3)c3cccc(c23)C(O)N1c1ccccc1
InChIInChI=1S/C29H20N2O2/c32-28-24-10-6-9-23-22(19-12-14-20(15-13-19)26-11-4-5-18-30-26)16-17-25(27(23)24)29(33)31(28)21-7-2-1-3-8-21/h1-18,28,32H
InChIKeyVESPDNRHODPXIR-UHFFFAOYSA-N
XLogP6.22
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5,6-Dihydro-5,5-dimethyl-8-(quinolin-3-yl)naphthalen-2-carboxamido)benzoic acid
CID 445091
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-quinolin-6-ylmethanone
CID 54581223
4-[4-(2-Oxo-9-quinolin-3-ylbenzo[h][1,6]naphthyridin-1-yl)-2-(trifluoromethyl)phenyl]benzoic acid
CID 56659569
3-[[[(1R)-1-(2,4-difluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288249
3-[[[(1R)-1-(4-fluorophenyl)ethyl]-(isoquinoline-3-carbonyl)amino]methyl]benzoic acid
CID 68288263
[(4S,4aR,8aS)-4-hydroxy-4-phenyl-2,3,4a,5,6,7,8,8a-octahydroquinolin-1-yl]-quinolin-3-ylmethanone
CID 54584190
N-hydroxy-4-[(E)-2-[2-[3-(hydroxymethyl)phenyl]-4-pyridinyl]ethenyl]benzamide
CID 166634276
4-(8,8,11,11-Tetramethyl-5,6,9,10-tetrahydronaphtho[2,3-h]quinolin-4-yl)benzoic acid
CID 10341568
10-(1-Azabicyclo[2.2.2]octan-4-ylmethyl)-3-[[4-(hydroxymethyl)phenyl]methyl]-3,10-diazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-9-one
CID 70935773
2-[(4-Hydroxycyclohexyl)amino]-4-[5-[5-(hydroxymethyl)-3-pyridinyl]isoquinolin-1-yl]benzamide
CID 89886785
3-[8,9-bis(hydroxymethyl)-2,4-dihydro-1H-benzo[f][2,7]naphthyridin-3-yl]-N-(3-propan-2-ylphenyl)benzamide
CID 123131670
3-[8,9-bis(hydroxymethyl)-2,4-dihydro-1H-benzo[f][2,7]naphthyridin-3-yl]-N-(4-propan-2-ylphenyl)benzamide
CID 123131671

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-phenyl-7-(4-pyridin-2-ylphenyl)-3H-benzo[de]isoquinolin-1-one?
The IUPAC name of 3-hydroxy-2-phenyl-7-(4-pyridin-2-ylphenyl)-3H-benzo[de]isoquinolin-1-one (CID 153035855) is 3-hydroxy-2-phenyl-7-(4-pyridin-2-ylphenyl)-3H-benzo[de]isoquinolin-1-one.
What is the SMILES notation for 3-hydroxy-2-phenyl-7-(4-pyridin-2-ylphenyl)-3H-benzo[de]isoquinolin-1-one?
The canonical SMILES for 3-hydroxy-2-phenyl-7-(4-pyridin-2-ylphenyl)-3H-benzo[de]isoquinolin-1-one is O=C1c2ccc(-c3ccc(-c4ccccn4)cc3)c3cccc(c23)C(O)N1c1ccccc1.
What is the InChIKey of 3-hydroxy-2-phenyl-7-(4-pyridin-2-ylphenyl)-3H-benzo[de]isoquinolin-1-one?
The InChIKey is VESPDNRHODPXIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2O2/c32-28-24-10-6-9-23-22(19-12-14-20(15-13-19)26-11-4-5-18-30-26)16-17-25(27(23)24)29(33)31(28)21-7-2-1-3-8-21/h1-18,28,32H.
What are the key properties of 3-hydroxy-2-phenyl-7-(4-pyridin-2-ylphenyl)-3H-benzo[de]isoquinolin-1-one?
3-hydroxy-2-phenyl-7-(4-pyridin-2-ylphenyl)-3H-benzo[de]isoquinolin-1-one has a molecular weight of 428.49 g/mol, XLogP of 6.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-phenyl-7-(4-pyridin-2-ylphenyl)-3H-benzo[de]isoquinolin-1-one is sourced from PubChem (CID 153035855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).