7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyridin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide

C39H45N3O4S — CID 3013549

About 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyridin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide

7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyridin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide (PubChem CID 3013549) has the molecular formula C39H45N3O4S and a molecular weight of 651.87 g/mol. Its IUPAC name is 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyridin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide.

Molecular Properties

• Compound Name: 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyridin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
• PubChem CID: 3013549
• Molecular Formula: C39H45N3O4S
• Molecular Weight: 651.87 g/mol
• Exact Mass: 651.31
• IUPAC Name: 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyridin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
• SMILES: CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4ccccn4)cc2)CCN3CC(C)C)cc1
• InChI: InChI=1S/C39H45N3O4S/c1-4-5-22-45-23-24-46-36-14-9-30(10-15-36)31-11-18-38-33(25-31)26-32(19-21-42(38)27-29(2)3)39(43)41-34-12-16-37(17-13-34)47(44)28-35-8-6-7-20-40-35/h6-18,20,25-26,29H,4-5,19,21-24,27-28H2,1-3H3,(H,41,43)
• InChIKey: MEEQUKZFHAWMDV-UHFFFAOYSA-N
• XLogP: 8.14
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.87
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyridin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide?

The IUPAC name of 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyridin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide (CID 3013549) is 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyridin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide.

What is the SMILES notation for 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyridin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide?

The canonical SMILES for 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyridin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide is CCCCOCCOc1ccc(-c2ccc3c(c2)C=C(C(=O)Nc2ccc(S(=O)Cc4ccccn4)cc2)CCN3CC(C)C)cc1.

What is the InChIKey of 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyridin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide?

The InChIKey is MEEQUKZFHAWMDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H45N3O4S/c1-4-5-22-45-23-24-46-36-14-9-30(10-15-36)31-11-18-38-33(25-31)26-32(19-21-42(38)27-29(2)3)39(43)41-34-12-16-37(17-13-34)47(44)28-35-8-6-7-20-40-35/h6-18,20,25-26,29H,4-5,19,21-24,27-28H2,1-3H3,(H,41,43).

What are the key properties of 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyridin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide?

7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyridin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide has a molecular weight of 651.87 g/mol, XLogP of 8.14, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-(pyridin-2-ylmethylsulfinyl)phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide is sourced from PubChem (CID 3013549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).