4-[[7-chloro-1,4-dioxo-3-(pyrazin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide

C29H24ClN5O3 — CID 157160398

About 4-[[7-chloro-1,4-dioxo-3-(pyrazin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide

4-[[7-chloro-1,4-dioxo-3-(pyrazin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide (PubChem CID 157160398) has the molecular formula C29H24ClN5O3 and a molecular weight of 526.00 g/mol. Its IUPAC name is 4-[[7-chloro-1,4-dioxo-3-(pyrazin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[[7-chloro-1,4-dioxo-3-(pyrazin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide
• PubChem CID: 157160398
• Molecular Formula: C29H24ClN5O3
• Molecular Weight: 526.00 g/mol
• Exact Mass: 525.16
• IUPAC Name: 4-[[7-chloro-1,4-dioxo-3-(pyrazin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4CC(=O)C3Cc3cnccn3)cc2)nc1
• InChI: InChI=1S/C29H24ClN5O3/c1-18-2-9-27(33-15-18)34-28(37)20-5-3-19(4-6-20)17-35-25(14-23-16-31-10-11-32-23)26(36)13-21-12-22(30)7-8-24(21)29(35)38/h2-12,15-16,25H,13-14,17H2,1H3,(H,33,34,37)
• InChIKey: AMHPEKGBLQMDJM-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.00
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[7-chloro-1,4-dioxo-3-(pyrazin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide?

The IUPAC name of 4-[[7-chloro-1,4-dioxo-3-(pyrazin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide (CID 157160398) is 4-[[7-chloro-1,4-dioxo-3-(pyrazin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[[7-chloro-1,4-dioxo-3-(pyrazin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[[7-chloro-1,4-dioxo-3-(pyrazin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide is Cc1ccc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4CC(=O)C3Cc3cnccn3)cc2)nc1.

What is the InChIKey of 4-[[7-chloro-1,4-dioxo-3-(pyrazin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide?

The InChIKey is AMHPEKGBLQMDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN5O3/c1-18-2-9-27(33-15-18)34-28(37)20-5-3-19(4-6-20)17-35-25(14-23-16-31-10-11-32-23)26(36)13-21-12-22(30)7-8-24(21)29(35)38/h2-12,15-16,25H,13-14,17H2,1H3,(H,33,34,37).

What are the key properties of 4-[[7-chloro-1,4-dioxo-3-(pyrazin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide?

4-[[7-chloro-1,4-dioxo-3-(pyrazin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide has a molecular weight of 526.00 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[7-chloro-1,4-dioxo-3-(pyrazin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 157160398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).