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

C29H21Cl2FN4O3 — CID 158489276

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

2-chloro-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(3-fluoro-2-pyridinyl)benzamide (PubChem CID 158489276) has the molecular formula C29H21Cl2FN4O3 and a molecular weight of 563.42 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-(3-fluoro-2-pyridinyl)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-(3-fluoro-2-pyridinyl)benzamide
• PubChem CID: 158489276
• Molecular Formula: C29H21Cl2FN4O3
• Molecular Weight: 563.42 g/mol
• Exact Mass: 562.10
• IUPAC Name: 2-chloro-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(3-fluoro-2-pyridinyl)benzamide
• SMILES: O=C(Nc1ncccc1F)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1Cl
• InChI: InChI=1S/C29H21Cl2FN4O3/c30-19-7-9-21-18(13-19)14-26(37)25(15-20-4-1-2-10-33-20)36(29(21)39)16-17-6-8-22(23(31)12-17)28(38)35-27-24(32)5-3-11-34-27/h1-13,25H,14-16H2,(H,34,35,38)/t25-/m1/s1
• InChIKey: HIMLSQPVAYZGIL-RUZDIDTESA-N
• XLogP: 5.55
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.42
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-(3-fluoro-2-pyridinyl)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-(3-fluoro-2-pyridinyl)benzamide (CID 158489276) is 2-chloro-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(3-fluoro-2-pyridinyl)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-(3-fluoro-2-pyridinyl)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-(3-fluoro-2-pyridinyl)benzamide is O=C(Nc1ncccc1F)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1Cl.

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-(3-fluoro-2-pyridinyl)benzamide?

The InChIKey is HIMLSQPVAYZGIL-RUZDIDTESA-N. The full InChI is InChI=1S/C29H21Cl2FN4O3/c30-19-7-9-21-18(13-19)14-26(37)25(15-20-4-1-2-10-33-20)36(29(21)39)16-17-6-8-22(23(31)12-17)28(38)35-27-24(32)5-3-11-34-27/h1-13,25H,14-16H2,(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-(3-fluoro-2-pyridinyl)benzamide?

2-chloro-4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(3-fluoro-2-pyridinyl)benzamide has a molecular weight of 563.42 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-(3-fluoro-2-pyridinyl)benzamide is sourced from PubChem (CID 158489276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).