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

C29H23Cl2N5O3 — CID 157337796

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

2-chloro-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methylpyrazin-2-yl)benzamide (PubChem CID 157337796) has the molecular formula C29H23Cl2N5O3 and a molecular weight of 560.44 g/mol. Its IUPAC name is 2-chloro-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methylpyrazin-2-yl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methylpyrazin-2-yl)benzamide
• PubChem CID: 157337796
• Molecular Formula: C29H23Cl2N5O3
• Molecular Weight: 560.44 g/mol
• Exact Mass: 559.12
• IUPAC Name: 2-chloro-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methylpyrazin-2-yl)benzamide
• SMILES: Cc1cnc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4CC(=O)[C@H]3Cc3ccccn3)cc2Cl)cn1
• InChI: InChI=1S/C29H23Cl2N5O3/c1-17-14-34-27(15-33-17)35-28(38)23-7-5-18(10-24(23)31)16-36-25(13-21-4-2-3-9-32-21)26(37)12-19-11-20(30)6-8-22(19)29(36)39/h2-11,14-15,25H,12-13,16H2,1H3,(H,34,35,38)/t25-/m1/s1
• InChIKey: BGAUDFBSQSRAKJ-RUZDIDTESA-N
• XLogP: 5.12
• TPSA: 105.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.44
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-chloro-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methylpyrazin-2-yl)benzamide (CID 157337796) is 2-chloro-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methylpyrazin-2-yl)benzamide.

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

The canonical SMILES for 2-chloro-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methylpyrazin-2-yl)benzamide is Cc1cnc(NC(=O)c2ccc(CN3C(=O)c4ccc(Cl)cc4CC(=O)[C@H]3Cc3ccccn3)cc2Cl)cn1.

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

The InChIKey is BGAUDFBSQSRAKJ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H23Cl2N5O3/c1-17-14-34-27(15-33-17)35-28(38)23-7-5-18(10-24(23)31)16-36-25(13-21-4-2-3-9-32-21)26(37)12-19-11-20(30)6-8-22(19)29(36)39/h2-11,14-15,25H,12-13,16H2,1H3,(H,34,35,38)/t25-/m1/s1.

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

2-chloro-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methylpyrazin-2-yl)benzamide has a molecular weight of 560.44 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(5-methylpyrazin-2-yl)benzamide is sourced from PubChem (CID 157337796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).