5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2-oxazole-3-carboxamide

C40H43N3O4 — CID 135265032

About 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2-oxazole-3-carboxamide

5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2-oxazole-3-carboxamide (PubChem CID 135265032) has the molecular formula C40H43N3O4 and a molecular weight of 629.80 g/mol. Its IUPAC name is 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2-oxazole-3-carboxamide
• PubChem CID: 135265032
• Molecular Formula: C40H43N3O4
• Molecular Weight: 629.80 g/mol
• Exact Mass: 629.33
• IUPAC Name: 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2-oxazole-3-carboxamide
• SMILES: CCNC(=O)c1noc(-c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1ccc2c(c1)CCN(C)CC2
• InChI: InChI=1S/C40H43N3O4/c1-5-41-40(44)38-37(32-17-16-30-18-20-43(4)21-19-31(30)22-32)39(47-42-38)34-23-33(27(2)3)35(45-25-28-12-8-6-9-13-28)24-36(34)46-26-29-14-10-7-11-15-29/h6-17,22-24,27H,5,18-21,25-26H2,1-4H3,(H,41,44)
• InChIKey: SPJJBPVIDANBOD-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.80
LogP ≤ 5	8.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2-oxazole-3-carboxamide?

The IUPAC name of 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2-oxazole-3-carboxamide (CID 135265032) is 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2-oxazole-3-carboxamide.

What is the SMILES notation for 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2-oxazole-3-carboxamide?

The canonical SMILES for 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2-oxazole-3-carboxamide is CCNC(=O)c1noc(-c2cc(C(C)C)c(OCc3ccccc3)cc2OCc2ccccc2)c1-c1ccc2c(c1)CCN(C)CC2.

What is the InChIKey of 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2-oxazole-3-carboxamide?

The InChIKey is SPJJBPVIDANBOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N3O4/c1-5-41-40(44)38-37(32-17-16-30-18-20-43(4)21-19-31(30)22-32)39(47-42-38)34-23-33(27(2)3)35(45-25-28-12-8-6-9-13-28)24-36(34)46-26-29-14-10-7-11-15-29/h6-17,22-24,27H,5,18-21,25-26H2,1-4H3,(H,41,44).

What are the key properties of 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2-oxazole-3-carboxamide?

5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2-oxazole-3-carboxamide has a molecular weight of 629.80 g/mol, XLogP of 8.07, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,4-bis(phenylmethoxy)-5-propan-2-ylphenyl]-N-ethyl-4-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135265032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).