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

C27H26N2O2 — CID 158986056

IUPAC8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one
SMILESCC(C)c1cc(C2=NCc3cc4c(cc32)CC(Cc2ccccc2)OC(=O)C4)ccn1
InChIInChI=1S/C27H26N2O2/c1-17(2)25-14-19(8-9-28-25)27-24-13-21-12-23(10-18-6-4-3-5-7-18)31-26(30)15-20(21)11-22(24)16-29-27/h3-9,11,13-14,17,23H,10,12,15-16H2,1-2H3
InChIKeyLEOPUUXVSUYHJC-UHFFFAOYSA-N
MW410.52 g/mol
LogP4.81
Rot. Bonds4

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

8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one (PubChem CID 158986056) has the molecular formula C27H26N2O2 and a molecular weight of 410.52 g/mol. Its IUPAC name is 8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one.

Molecular Properties

Compound Name8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one
PubChem CID158986056
Molecular FormulaC27H26N2O2
Molecular Weight410.52 g/mol
Exact Mass410.20
IUPAC Name8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one
SMILESCC(C)c1cc(C2=NCc3cc4c(cc32)CC(Cc2ccccc2)OC(=O)C4)ccn1
InChIInChI=1S/C27H26N2O2/c1-17(2)25-14-19(8-9-28-25)27-24-13-21-12-23(10-18-6-4-3-5-7-18)31-26(30)15-20(21)11-22(24)16-29-27/h3-9,11,13-14,17,23H,10,12,15-16H2,1-2H3
InChIKeyLEOPUUXVSUYHJC-UHFFFAOYSA-N
XLogP4.81
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one?
The IUPAC name of 8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one (CID 158986056) is 8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one.
What is the SMILES notation for 8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one?
The canonical SMILES for 8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one is CC(C)c1cc(C2=NCc3cc4c(cc32)CC(Cc2ccccc2)OC(=O)C4)ccn1.
What is the InChIKey of 8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one?
The InChIKey is LEOPUUXVSUYHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2/c1-17(2)25-14-19(8-9-28-25)27-24-13-21-12-23(10-18-6-4-3-5-7-18)31-26(30)15-20(21)11-22(24)16-29-27/h3-9,11,13-14,17,23H,10,12,15-16H2,1-2H3.
What are the key properties of 8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one?
8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one has a molecular weight of 410.52 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one is sourced from PubChem (CID 158986056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).