6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-N-propan-2-yl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxamide;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate;propan-2-yl 2,4,4-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 3,8,8-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate

C122H150F3N13O21 — CID 158507189

About 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-N-propan-2-yl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxamide;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate;propan-2-yl 2,4,4-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 3,8,8-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate

6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-N-propan-2-yl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxamide;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate;propan-2-yl 2,4,4-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 3,8,8-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate (PubChem CID 158507189) has the molecular formula C122H150F3N13O21 and a molecular weight of 2191.61 g/mol. Its IUPAC name is 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-N-propan-2-yl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxamide;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate;propan-2-yl 2,4,4-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 3,8,8-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate.

Molecular Properties

• Compound Name: 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-N-propan-2-yl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxamide;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate;propan-2-yl 2,4,4-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 3,8,8-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate
• PubChem CID: 158507189
• Molecular Formula: C122H150F3N13O21
• Molecular Weight: 2191.61 g/mol
• Exact Mass: 2190.10
• IUPAC Name: 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-N-propan-2-yl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxamide;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate;propan-2-yl 2,4,4-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 3,8,8-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate
• SMILES: Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3c(C)noc3C(C)(C)C2)ccc1F.Cc1nc2c(o1)C(C(=O)NC(C)C)=CN(C(=O)c1ccc(F)c(C)c1)CC2(C)C.Cc1nc2c(o1)C(C(=O)OC(C)C)=CN(C(=O)c1ccc(F)c(C)c1)CC2(C)C.Cc1nc2c(o1)C(C(=O)OC(C)C)=CN(C(=O)c1ccc(OCCN3CCCCC3)cc1)CC2(C)C.Cc1noc2c1C(C(=O)OC(C)C)=CN(C(=O)c1ccc(OCCN3CCCCC3)cc1)CC2(C)C
• InChI: InChI=1S/2C28H37N3O5.C22H26FN3O3.2C22H25FN2O4/c1-19(2)35-27(33)23-17-31(18-28(4,5)25-24(23)36-20(3)29-25)26(32)21-9-11-22(12-10-21)34-16-15-30-13-7-6-8-14-30;1-19(2)35-27(33)23-17-31(18-28(4,5)25-24(23)20(3)29-36-25)26(32)21-9-11-22(12-10-21)34-16-15-30-13-7-6-8-14-30;1-12(2)24-20(27)16-10-26(21(28)15-7-8-17(23)13(3)9-15)11-22(5,6)19-18(16)29-14(4)25-19;1-12(2)28-21(27)16-10-25(20(26)15-7-8-17(23)13(3)9-15)11-22(5,6)19-18(16)29-14(4)24-19;1-12(2)28-21(27)16-10-25(20(26)15-7-8-17(23)13(3)9-15)11-22(5,6)19-18(16)14(4)24-29-19/h2*9-12,17,19H,6-8,13-16,18H2,1-5H3;7-10,12H,11H2,1-6H3,(H,24,27);2*7-10,12H,11H2,1-6H3
• InChIKey: HKPHSZGNWUDQDR-UHFFFAOYSA-N
• XLogP: 21.19
• TPSA: 390.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 28
• Rotatable Bonds: 23
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2191.61
LogP ≤ 5	21.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-N-propan-2-yl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxamide;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate;propan-2-yl 2,4,4-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 3,8,8-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate?

The IUPAC name of 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-N-propan-2-yl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxamide;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate;propan-2-yl 2,4,4-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 3,8,8-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate (CID 158507189) is 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-N-propan-2-yl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxamide;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate;propan-2-yl 2,4,4-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 3,8,8-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate.

What is the SMILES notation for 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-N-propan-2-yl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxamide;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate;propan-2-yl 2,4,4-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 3,8,8-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate?

The canonical SMILES for 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-N-propan-2-yl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxamide;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate;propan-2-yl 2,4,4-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 3,8,8-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate is Cc1cc(C(=O)N2C=C(C(=O)OC(C)C)c3c(C)noc3C(C)(C)C2)ccc1F.Cc1nc2c(o1)C(C(=O)NC(C)C)=CN(C(=O)c1ccc(F)c(C)c1)CC2(C)C.Cc1nc2c(o1)C(C(=O)OC(C)C)=CN(C(=O)c1ccc(F)c(C)c1)CC2(C)C.Cc1nc2c(o1)C(C(=O)OC(C)C)=CN(C(=O)c1ccc(OCCN3CCCCC3)cc1)CC2(C)C.Cc1noc2c1C(C(=O)OC(C)C)=CN(C(=O)c1ccc(OCCN3CCCCC3)cc1)CC2(C)C.

What is the InChIKey of 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-N-propan-2-yl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxamide;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate;propan-2-yl 2,4,4-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 3,8,8-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate?

The InChIKey is HKPHSZGNWUDQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H37N3O5.C22H26FN3O3.2C22H25FN2O4/c1-19(2)35-27(33)23-17-31(18-28(4,5)25-24(23)36-20(3)29-25)26(32)21-9-11-22(12-10-21)34-16-15-30-13-7-6-8-14-30;1-19(2)35-27(33)23-17-31(18-28(4,5)25-24(23)20(3)29-36-25)26(32)21-9-11-22(12-10-21)34-16-15-30-13-7-6-8-14-30;1-12(2)24-20(27)16-10-26(21(28)15-7-8-17(23)13(3)9-15)11-22(5,6)19-18(16)29-14(4)25-19;1-12(2)28-21(27)16-10-25(20(26)15-7-8-17(23)13(3)9-15)11-22(5,6)19-18(16)29-14(4)24-19;1-12(2)28-21(27)16-10-25(20(26)15-7-8-17(23)13(3)9-15)11-22(5,6)19-18(16)14(4)24-29-19/h2*9-12,17,19H,6-8,13-16,18H2,1-5H3;7-10,12H,11H2,1-6H3,(H,24,27);2*7-10,12H,11H2,1-6H3.

What are the key properties of 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-N-propan-2-yl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxamide;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate;propan-2-yl 2,4,4-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 3,8,8-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate?

6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-N-propan-2-yl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxamide;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate;propan-2-yl 2,4,4-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 3,8,8-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate has a molecular weight of 2191.61 g/mol, XLogP of 21.19, 23 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-N-propan-2-yl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxamide;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-2,4,4-trimethyl-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 6-(4-fluoro-3-methylbenzoyl)-3,8,8-trimethyl-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate;propan-2-yl 2,4,4-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-5H-[1,3]oxazolo[4,5-d]azepine-8-carboxylate;propan-2-yl 3,8,8-trimethyl-6-[4-(2-piperidin-1-ylethoxy)benzoyl]-7H-[1,2]oxazolo[4,5-d]azepine-4-carboxylate is sourced from PubChem (CID 158507189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).