8-benzyl-1-(5-chloro-2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2-cyclopropyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2,6-dimethyl-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;4-(8-benzyl-6-oxo-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-1-yl)pyridine-2-carbonitrile;8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one

C155H136ClN13O12 — CID 158986050

About 8-benzyl-1-(5-chloro-2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2-cyclopropyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2,6-dimethyl-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;4-(8-benzyl-6-oxo-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-1-yl)pyridine-2-carbonitrile;8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one

8-benzyl-1-(5-chloro-2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2-cyclopropyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2,6-dimethyl-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;4-(8-benzyl-6-oxo-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-1-yl)pyridine-2-carbonitrile;8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one (PubChem CID 158986050) has the molecular formula C155H136ClN13O12 and a molecular weight of 2408.32 g/mol. Its IUPAC name is 8-benzyl-1-(5-chloro-2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2-cyclopropyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2,6-dimethyl-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;4-(8-benzyl-6-oxo-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-1-yl)pyridine-2-carbonitrile;8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one.

Molecular Properties

• Compound Name: 8-benzyl-1-(5-chloro-2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2-cyclopropyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2,6-dimethyl-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;4-(8-benzyl-6-oxo-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-1-yl)pyridine-2-carbonitrile;8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one
• PubChem CID: 158986050
• Molecular Formula: C155H136ClN13O12
• Molecular Weight: 2408.32 g/mol
• Exact Mass: 2406.01
• IUPAC Name: 8-benzyl-1-(5-chloro-2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2-cyclopropyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2,6-dimethyl-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;4-(8-benzyl-6-oxo-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-1-yl)pyridine-2-carbonitrile;8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one
• SMILES: CC(C)c1cc(C2=NCc3cc4c(cc32)CC(Cc2ccccc2)OC(=O)C4)ccn1.Cc1cc(C2=NCc3cc4c(cc32)CC(Cc2ccccc2)OC(=O)C4)c(Cl)cn1.Cc1cc(C2=NCc3cc4c(cc32)CC(Cc2ccccc2)OC(=O)C4)cc(C)n1.Cc1cc(C2=NCc3cc4c(cc32)CC(Cc2ccccc2)OC(=O)C4)ccn1.N#Cc1cc(C2=NCc3cc4c(cc32)CC(Cc2ccccc2)OC(=O)C4)ccn1.O=C1Cc2cc3c(cc2CC(Cc2ccccc2)O1)C(c1ccnc(C2CC2)c1)=NC3
• InChI: InChI=1S/C27H24N2O2.C27H26N2O2.C26H24N2O2.C25H21ClN2O2.C25H19N3O2.C25H22N2O2/c30-26-15-20-11-22-16-29-27(19-8-9-28-25(14-19)18-6-7-18)24(22)13-21(20)12-23(31-26)10-17-4-2-1-3-5-17;1-17(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;1-16-8-21(9-17(2)28-16)26-24-13-20-12-23(10-18-6-4-3-5-7-18)30-25(29)14-19(20)11-22(24)15-27-26;1-15-7-22(23(26)14-27-15)25-21-11-18-10-20(8-16-5-3-2-4-6-16)30-24(29)12-17(18)9-19(21)13-28-25;26-14-21-10-17(6-7-27-21)25-23-12-19-11-22(8-16-4-2-1-3-5-16)30-24(29)13-18(19)9-20(23)15-28-25;1-16-9-18(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/h1-5,8-9,11,13-14,18,23H,6-7,10,12,15-16H2;3-9,11,13-14,17,23H,10,12,15-16H2,1-2H3;3-9,11,13,23H,10,12,14-15H2,1-2H3;2-7,9,11,14,20H,8,10,12-13H2,1H3;1-7,9-10,12,22H,8,11,13,15H2;2-9,11,13,22H,10,12,14-15H2,1H3
• InChIKey: JPOTXVURUWFIMG-UHFFFAOYSA-N
• XLogP: 25.87
• TPSA: 333.09 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 20
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2408.32
LogP ≤ 5	25.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-1-(5-chloro-2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2-cyclopropyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2,6-dimethyl-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;4-(8-benzyl-6-oxo-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-1-yl)pyridine-2-carbonitrile;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-(5-chloro-2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2-cyclopropyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2,6-dimethyl-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;4-(8-benzyl-6-oxo-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-1-yl)pyridine-2-carbonitrile;8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one (CID 158986050) is 8-benzyl-1-(5-chloro-2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2-cyclopropyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2,6-dimethyl-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;4-(8-benzyl-6-oxo-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-1-yl)pyridine-2-carbonitrile;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-(5-chloro-2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2-cyclopropyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2,6-dimethyl-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;4-(8-benzyl-6-oxo-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-1-yl)pyridine-2-carbonitrile;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-(5-chloro-2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2-cyclopropyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2,6-dimethyl-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;4-(8-benzyl-6-oxo-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-1-yl)pyridine-2-carbonitrile;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.Cc1cc(C2=NCc3cc4c(cc32)CC(Cc2ccccc2)OC(=O)C4)c(Cl)cn1.Cc1cc(C2=NCc3cc4c(cc32)CC(Cc2ccccc2)OC(=O)C4)cc(C)n1.Cc1cc(C2=NCc3cc4c(cc32)CC(Cc2ccccc2)OC(=O)C4)ccn1.N#Cc1cc(C2=NCc3cc4c(cc32)CC(Cc2ccccc2)OC(=O)C4)ccn1.O=C1Cc2cc3c(cc2CC(Cc2ccccc2)O1)C(c1ccnc(C2CC2)c1)=NC3.

What is the InChIKey of 8-benzyl-1-(5-chloro-2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2-cyclopropyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2,6-dimethyl-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;4-(8-benzyl-6-oxo-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-1-yl)pyridine-2-carbonitrile;8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one?

The InChIKey is JPOTXVURUWFIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O2.C27H26N2O2.C26H24N2O2.C25H21ClN2O2.C25H19N3O2.C25H22N2O2/c30-26-15-20-11-22-16-29-27(19-8-9-28-25(14-19)18-6-7-18)24(22)13-21(20)12-23(31-26)10-17-4-2-1-3-5-17;1-17(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;1-16-8-21(9-17(2)28-16)26-24-13-20-12-23(10-18-6-4-3-5-7-18)30-25(29)14-19(20)11-22(24)15-27-26;1-15-7-22(23(26)14-27-15)25-21-11-18-10-20(8-16-5-3-2-4-6-16)30-24(29)12-17(18)9-19(21)13-28-25;26-14-21-10-17(6-7-27-21)25-23-12-19-11-22(8-16-4-2-1-3-5-16)30-24(29)13-18(19)9-20(23)15-28-25;1-16-9-18(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/h1-5,8-9,11,13-14,18,23H,6-7,10,12,15-16H2;3-9,11,13-14,17,23H,10,12,15-16H2,1-2H3;3-9,11,13,23H,10,12,14-15H2,1-2H3;2-7,9,11,14,20H,8,10,12-13H2,1H3;1-7,9-10,12,22H,8,11,13,15H2;2-9,11,13,22H,10,12,14-15H2,1H3.

What are the key properties of 8-benzyl-1-(5-chloro-2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2-cyclopropyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2,6-dimethyl-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;4-(8-benzyl-6-oxo-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-1-yl)pyridine-2-carbonitrile;8-benzyl-1-(2-propan-2-yl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one?

8-benzyl-1-(5-chloro-2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2-cyclopropyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2,6-dimethyl-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;4-(8-benzyl-6-oxo-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-1-yl)pyridine-2-carbonitrile;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 2408.32 g/mol, XLogP of 25.87, 20 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 8-benzyl-1-(5-chloro-2-methyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2-cyclopropyl-4-pyridinyl)-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-6-one;8-benzyl-1-(2,6-dimethyl-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;4-(8-benzyl-6-oxo-3,5,8,9-tetrahydrooxepino[4,5-f]isoindol-1-yl)pyridine-2-carbonitrile;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 158986050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).