5-(3-chloro-5-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-chlorophenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(4-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-methyl-3H-pyrrol-5-yl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-(2-methyl-1,3-thiazol-4-yl)-5-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-pyridin-2-yl-5-(2,4,6-trideuterio-3-fluoro-5-methylphenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine

C128H126Cl2FN23O7S — CID 160618402

About 5-(3-chloro-5-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-chlorophenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(4-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-methyl-3H-pyrrol-5-yl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-(2-methyl-1,3-thiazol-4-yl)-5-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-pyridin-2-yl-5-(2,4,6-trideuterio-3-fluoro-5-methylphenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine

5-(3-chloro-5-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-chlorophenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(4-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-methyl-3H-pyrrol-5-yl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-(2-methyl-1,3-thiazol-4-yl)-5-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-pyridin-2-yl-5-(2,4,6-trideuterio-3-fluoro-5-methylphenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine (PubChem CID 160618402) has the molecular formula C128H126Cl2FN23O7S and a molecular weight of 2223.56 g/mol. Its IUPAC name is 5-(3-chloro-5-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-chlorophenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(4-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-methyl-3H-pyrrol-5-yl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-(2-methyl-1,3-thiazol-4-yl)-5-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-pyridin-2-yl-5-(2,4,6-trideuterio-3-fluoro-5-methylphenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine.

Molecular Properties

• Compound Name: 5-(3-chloro-5-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-chlorophenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(4-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-methyl-3H-pyrrol-5-yl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-(2-methyl-1,3-thiazol-4-yl)-5-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-pyridin-2-yl-5-(2,4,6-trideuterio-3-fluoro-5-methylphenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
• PubChem CID: 160618402
• Molecular Formula: C128H126Cl2FN23O7S
• Molecular Weight: 2223.56 g/mol
• Exact Mass: 2220.95
• IUPAC Name: 5-(3-chloro-5-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-chlorophenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(4-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-methyl-3H-pyrrol-5-yl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-(2-methyl-1,3-thiazol-4-yl)-5-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-pyridin-2-yl-5-(2,4,6-trideuterio-3-fluoro-5-methylphenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine
• SMILES: CC1=NC(N2CCCc3oc(-c4ccccn4)nc3C2)=CC1.Cc1cc(C)cc(N2CCCc3oc(-c4ccccn4)nc3C2)c1.Cc1cc(Cl)cc(N2CCCc3oc(-c4ccccn4)nc3C2)c1.Cc1ccc(N2CCCc3oc(-c4ccccn4)nc3C2)cc1.Cc1nc(-c2nc3c(o2)CCCN(c2ccccn2)C3)cs1.Clc1ccccc1N1CCCc2oc(-c3ccccn3)nc2C1.[2H]c1c(C)c([2H])c(N2CCCc3oc(-c4ccccn4)nc3C2)c([2H])c1F
• InChI: InChI=1S/C20H21N3O.C19H18ClN3O.C19H18FN3O.C19H19N3O.C18H16ClN3O.C17H18N4O.C16H16N4OS/c1-14-10-15(2)12-16(11-14)23-9-5-7-19-18(13-23)22-20(24-19)17-6-3-4-8-21-17;2*1-13-9-14(20)11-15(10-13)23-8-4-6-18-17(12-23)22-19(24-18)16-5-2-3-7-21-16;1-14-7-9-15(10-8-14)22-12-4-6-18-17(13-22)21-19(23-18)16-5-2-3-11-20-16;19-13-6-1-2-8-16(13)22-11-5-9-17-15(12-22)21-18(23-17)14-7-3-4-10-20-14;1-12-7-8-16(19-12)21-10-4-6-15-14(11-21)20-17(22-15)13-5-2-3-9-18-13;1-11-18-13(10-22-11)16-19-12-9-20(8-4-5-14(12)21-16)15-6-2-3-7-17-15/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3;2*2-3,5,7,9-11H,4,6,8,12H2,1H3;2-3,5,7-11H,4,6,12-13H2,1H3;1-4,6-8,10H,5,9,11-12H2;2-3,5,8-9H,4,6-7,10-11H2,1H3;2-3,6-7,10H,4-5,8-9H2,1H3/i;;9D,10D,11D
• InChIKey: RGJRMWJZFYMANZ-MGQGDZEFSA-N
• XLogP: 28.08
• TPSA: 320.37 Ų
• H-Bond Acceptors: 31
• Rotatable Bonds: 14
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2223.56
LogP ≤ 5	28.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-5-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-chlorophenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(4-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-methyl-3H-pyrrol-5-yl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-(2-methyl-1,3-thiazol-4-yl)-5-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-pyridin-2-yl-5-(2,4,6-trideuterio-3-fluoro-5-methylphenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?

The IUPAC name of 5-(3-chloro-5-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-chlorophenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(4-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-methyl-3H-pyrrol-5-yl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-(2-methyl-1,3-thiazol-4-yl)-5-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-pyridin-2-yl-5-(2,4,6-trideuterio-3-fluoro-5-methylphenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine (CID 160618402) is 5-(3-chloro-5-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-chlorophenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(4-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-methyl-3H-pyrrol-5-yl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-(2-methyl-1,3-thiazol-4-yl)-5-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-pyridin-2-yl-5-(2,4,6-trideuterio-3-fluoro-5-methylphenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine.

What is the SMILES notation for 5-(3-chloro-5-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-chlorophenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(4-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-methyl-3H-pyrrol-5-yl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-(2-methyl-1,3-thiazol-4-yl)-5-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-pyridin-2-yl-5-(2,4,6-trideuterio-3-fluoro-5-methylphenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?

The canonical SMILES for 5-(3-chloro-5-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-chlorophenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(4-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-methyl-3H-pyrrol-5-yl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-(2-methyl-1,3-thiazol-4-yl)-5-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-pyridin-2-yl-5-(2,4,6-trideuterio-3-fluoro-5-methylphenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine is CC1=NC(N2CCCc3oc(-c4ccccn4)nc3C2)=CC1.Cc1cc(C)cc(N2CCCc3oc(-c4ccccn4)nc3C2)c1.Cc1cc(Cl)cc(N2CCCc3oc(-c4ccccn4)nc3C2)c1.Cc1ccc(N2CCCc3oc(-c4ccccn4)nc3C2)cc1.Cc1nc(-c2nc3c(o2)CCCN(c2ccccn2)C3)cs1.Clc1ccccc1N1CCCc2oc(-c3ccccn3)nc2C1.[2H]c1c(C)c([2H])c(N2CCCc3oc(-c4ccccn4)nc3C2)c([2H])c1F.

What is the InChIKey of 5-(3-chloro-5-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-chlorophenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(4-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-methyl-3H-pyrrol-5-yl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-(2-methyl-1,3-thiazol-4-yl)-5-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-pyridin-2-yl-5-(2,4,6-trideuterio-3-fluoro-5-methylphenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?

The InChIKey is RGJRMWJZFYMANZ-MGQGDZEFSA-N. The full InChI is InChI=1S/C20H21N3O.C19H18ClN3O.C19H18FN3O.C19H19N3O.C18H16ClN3O.C17H18N4O.C16H16N4OS/c1-14-10-15(2)12-16(11-14)23-9-5-7-19-18(13-23)22-20(24-19)17-6-3-4-8-21-17;2*1-13-9-14(20)11-15(10-13)23-8-4-6-18-17(12-23)22-19(24-18)16-5-2-3-7-21-16;1-14-7-9-15(10-8-14)22-12-4-6-18-17(13-22)21-19(23-18)16-5-2-3-11-20-16;19-13-6-1-2-8-16(13)22-11-5-9-17-15(12-22)21-18(23-17)14-7-3-4-10-20-14;1-12-7-8-16(19-12)21-10-4-6-15-14(11-21)20-17(22-15)13-5-2-3-9-18-13;1-11-18-13(10-22-11)16-19-12-9-20(8-4-5-14(12)21-16)15-6-2-3-7-17-15/h3-4,6,8,10-12H,5,7,9,13H2,1-2H3;2*2-3,5,7,9-11H,4,6,8,12H2,1H3;2-3,5,7-11H,4,6,12-13H2,1H3;1-4,6-8,10H,5,9,11-12H2;2-3,5,8-9H,4,6-7,10-11H2,1H3;2-3,6-7,10H,4-5,8-9H2,1H3/i;;9D,10D,11D;;;;.

What are the key properties of 5-(3-chloro-5-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-chlorophenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(4-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-methyl-3H-pyrrol-5-yl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-(2-methyl-1,3-thiazol-4-yl)-5-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-pyridin-2-yl-5-(2,4,6-trideuterio-3-fluoro-5-methylphenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine?

5-(3-chloro-5-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-chlorophenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(4-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-methyl-3H-pyrrol-5-yl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-(2-methyl-1,3-thiazol-4-yl)-5-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-pyridin-2-yl-5-(2,4,6-trideuterio-3-fluoro-5-methylphenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine has a molecular weight of 2223.56 g/mol, XLogP of 28.08, 14 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-chloro-5-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-chlorophenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(3,5-dimethylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(4-methylphenyl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;5-(2-methyl-3H-pyrrol-5-yl)-2-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-(2-methyl-1,3-thiazol-4-yl)-5-pyridin-2-yl-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine;2-pyridin-2-yl-5-(2,4,6-trideuterio-3-fluoro-5-methylphenyl)-4,6,7,8-tetrahydro-[1,3]oxazolo[4,5-c]azepine is sourced from PubChem (CID 160618402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).