8-benzyl-1-(2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one

C25H22N2O2 — CID 158986052

IUPAC8-benzyl-1-(2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one
SMILESCc1cc(C2=NCc3cc4c(cc32)CC(Cc2ccccc2)OC(=O)C4)ccn1
InChIInChI=1S/C25H22N2O2/c1-16-9-18(7-8-26-16)25-23-13-20-12-22(10-17-5-3-2-4-6-17)29-24(28)14-19(20)11-21(23)15-27-25/h2-9,11,13,22H,10,12,14-15H2,1H3
InChIKeyFNBWUMWCUHOCAS-UHFFFAOYSA-N
MW382.46 g/mol
LogP3.99
Rot. Bonds3

About 8-benzyl-1-(2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one

8-benzyl-1-(2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one (PubChem CID 158986052) has the molecular formula C25H22N2O2 and a molecular weight of 382.46 g/mol. Its IUPAC name is 8-benzyl-1-(2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one.

Molecular Properties

Compound Name8-benzyl-1-(2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one
PubChem CID158986052
Molecular FormulaC25H22N2O2
Molecular Weight382.46 g/mol
Exact Mass382.17
IUPAC Name8-benzyl-1-(2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one
SMILESCc1cc(C2=NCc3cc4c(cc32)CC(Cc2ccccc2)OC(=O)C4)ccn1
InChIInChI=1S/C25H22N2O2/c1-16-9-18(7-8-26-16)25-23-13-20-12-22(10-17-5-3-2-4-6-17)29-24(28)14-19(20)11-21(23)15-27-25/h2-9,11,13,22H,10,12,14-15H2,1H3
InChIKeyFNBWUMWCUHOCAS-UHFFFAOYSA-N
XLogP3.99
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8-benzyl-1-(2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one with MolForge

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Related Compounds

8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one
CID 158986056
11-benzyl-6-pyridin-4-yl-12-oxa-2,5-diazatricyclo[7.5.0.03,7]tetradeca-1,3(7),5,8-tetraen-13-one
CID 159269623
6-(2-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 162018232
6-[2-(2-methoxyphenyl)ethyl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 146943710
8-benzyl-1-pyridin-4-yl-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-[(3-chloro-4-fluorophenyl)methyl]-1-pyridin-4-yl-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-[(3-chlorophenyl)methyl]-1-pyridin-4-yl-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-[(1S)-2-hydroxy-1-phenylethyl]-1-pyridin-4-yl-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-(naphthalen-2-ylmethyl)-1-pyridin-4-yl-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;1-pyridin-4-yl-8-(quinolin-2-ylmethyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one
CID 157224268
6-[(3S,4R)-1-ethyl-4-propan-2-ylpyrrolidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 158490458
6-[(3R)-1-[(3,5-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 161435545
4-benzyl-7-pyridin-4-yl-3,4,5,9-tetrahydropyrrolo[3,4-h][1,3]benzoxazepin-2-one
CID 159269622
2-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[3,4-c]pyridin-6-yl]-N-[(2S)-2-phenylpropyl]acetamide
CID 147064037
6-[(3R)-1-[(2,6-difluorophenyl)methyl]piperidin-3-yl]-3-(2-methyl-4-pyridinyl)-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 146932189
3-(2-methyl-4-pyridinyl)-6-[(3R)-1-[[2-(trifluoromethyl)phenyl]methyl]piperidin-3-yl]-5,8-dihydro-1H-pyrrolo[3,4-g]isoquinolin-7-one
CID 160990175
6-(1-cyclohexylethyl)-3-(2-methyl-4-pyridinyl)-1,8-dihydrobenzo[f]isoindol-7-one
CID 159152012

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-1-(2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one?
The IUPAC name of 8-benzyl-1-(2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one (CID 158986052) is 8-benzyl-1-(2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one.
What is the SMILES notation for 8-benzyl-1-(2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one?
The canonical SMILES for 8-benzyl-1-(2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one is Cc1cc(C2=NCc3cc4c(cc32)CC(Cc2ccccc2)OC(=O)C4)ccn1.
What is the InChIKey of 8-benzyl-1-(2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one?
The InChIKey is FNBWUMWCUHOCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2/c1-16-9-18(7-8-26-16)25-23-13-20-12-22(10-17-5-3-2-4-6-17)29-24(28)14-19(20)11-21(23)15-27-25/h2-9,11,13,22H,10,12,14-15H2,1H3.
What are the key properties of 8-benzyl-1-(2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one?
8-benzyl-1-(2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one has a molecular weight of 382.46 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-1-(2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one is sourced from PubChem (CID 158986052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).