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

C152H122Cl2FN13O13 — CID 157224268

About 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

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 (PubChem CID 157224268) has the molecular formula C152H122Cl2FN13O13 and a molecular weight of 2428.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 157224268
• Molecular Formula: C152H122Cl2FN13O13
• Molecular Weight: 2428.63 g/mol
• Exact Mass: 2425.86
• IUPAC Name: 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
• SMILES: O=C1Cc2cc3c(cc2CC(Cc2ccc(F)c(Cl)c2)O1)C(c1ccncc1)=NC3.O=C1Cc2cc3c(cc2CC(Cc2ccc4ccccc4c2)O1)C(c1ccncc1)=NC3.O=C1Cc2cc3c(cc2CC(Cc2ccc4ccccc4n2)O1)C(c1ccncc1)=NC3.O=C1Cc2cc3c(cc2CC(Cc2cccc(Cl)c2)O1)C(c1ccncc1)=NC3.O=C1Cc2cc3c(cc2CC(Cc2ccccc2)O1)C(c1ccncc1)=NC3.O=C1Cc2cc3c(cc2CC([C@H](CO)c2ccccc2)O1)C(c1ccncc1)=NC3
• InChI: InChI=1S/C28H22N2O2.C27H21N3O2.C25H22N2O3.C24H18ClFN2O2.C24H19ClN2O2.C24H20N2O2/c31-27-16-22-13-24-17-30-28(20-7-9-29-10-8-20)26(24)15-23(22)14-25(32-27)12-18-5-6-19-3-1-2-4-21(19)11-18;31-26-14-19-11-21-16-29-27(18-7-9-28-10-8-18)24(21)13-20(19)12-23(32-26)15-22-6-5-17-3-1-2-4-25(17)30-22;28-15-22(16-4-2-1-3-5-16)23-12-19-11-21-20(10-18(19)13-24(29)30-23)14-27-25(21)17-6-8-26-9-7-17;25-21-8-14(1-2-22(21)26)7-19-10-17-11-20-18(9-16(17)12-23(29)30-19)13-28-24(20)15-3-5-27-6-4-15;25-20-3-1-2-15(8-20)9-21-11-18-12-22-19(10-17(18)13-23(28)29-21)14-27-24(22)16-4-6-26-7-5-16;27-23-14-18-11-20-15-26-24(17-6-8-25-9-7-17)22(20)13-19(18)12-21(28-23)10-16-4-2-1-3-5-16/h1-11,13,15,25H,12,14,16-17H2;1-11,13,23H,12,14-16H2;1-11,22-23,28H,12-15H2;1-6,8-9,11,19H,7,10,12-13H2;1-8,10,12,21H,9,11,13-14H2;1-9,11,13,21H,10,12,14-15H2/t;;22-,23?;;;/m..1.../s1
• InChIKey: ATIXXZRGKYBVGM-GMOWGAJRSA-N
• XLogP: 24.79
• TPSA: 342.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2428.63
LogP ≤ 5	24.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	26

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-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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is O=C1Cc2cc3c(cc2CC(Cc2ccc(F)c(Cl)c2)O1)C(c1ccncc1)=NC3.O=C1Cc2cc3c(cc2CC(Cc2ccc4ccccc4c2)O1)C(c1ccncc1)=NC3.O=C1Cc2cc3c(cc2CC(Cc2ccc4ccccc4n2)O1)C(c1ccncc1)=NC3.O=C1Cc2cc3c(cc2CC(Cc2cccc(Cl)c2)O1)C(c1ccncc1)=NC3.O=C1Cc2cc3c(cc2CC(Cc2ccccc2)O1)C(c1ccncc1)=NC3.O=C1Cc2cc3c(cc2CC([C@H](CO)c2ccccc2)O1)C(c1ccncc1)=NC3.

What is the InChIKey of 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?

The InChIKey is ATIXXZRGKYBVGM-GMOWGAJRSA-N. The full InChI is InChI=1S/C28H22N2O2.C27H21N3O2.C25H22N2O3.C24H18ClFN2O2.C24H19ClN2O2.C24H20N2O2/c31-27-16-22-13-24-17-30-28(20-7-9-29-10-8-20)26(24)15-23(22)14-25(32-27)12-18-5-6-19-3-1-2-4-21(19)11-18;31-26-14-19-11-21-16-29-27(18-7-9-28-10-8-18)24(21)13-20(19)12-23(32-26)15-22-6-5-17-3-1-2-4-25(17)30-22;28-15-22(16-4-2-1-3-5-16)23-12-19-11-21-20(10-18(19)13-24(29)30-23)14-27-25(21)17-6-8-26-9-7-17;25-21-8-14(1-2-22(21)26)7-19-10-17-11-20-18(9-16(17)12-23(29)30-19)13-28-24(20)15-3-5-27-6-4-15;25-20-3-1-2-15(8-20)9-21-11-18-12-22-19(10-17(18)13-23(28)29-21)14-27-24(22)16-4-6-26-7-5-16;27-23-14-18-11-20-15-26-24(17-6-8-25-9-7-17)22(20)13-19(18)12-21(28-23)10-16-4-2-1-3-5-16/h1-11,13,15,25H,12,14,16-17H2;1-11,13,23H,12,14-16H2;1-11,22-23,28H,12-15H2;1-6,8-9,11,19H,7,10,12-13H2;1-8,10,12,21H,9,11,13-14H2;1-9,11,13,21H,10,12,14-15H2/t;;22-,23?;;;/m..1.../s1.

What are the key properties of 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?

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 has a molecular weight of 2428.63 g/mol, XLogP of 24.79, 19 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 157224268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).