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

C29H21ClF2N4O3 — CID 146774184

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

4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzamide (PubChem CID 146774184) has the molecular formula C29H21ClF2N4O3 and a molecular weight of 546.96 g/mol. Its IUPAC name is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzamide
• PubChem CID: 146774184
• Molecular Formula: C29H21ClF2N4O3
• Molecular Weight: 546.96 g/mol
• Exact Mass: 546.13
• IUPAC Name: 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzamide
• SMILES: O=C(Nc1ccc(F)cn1)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1F
• InChI: InChI=1S/C29H21ClF2N4O3/c30-19-5-8-22-18(12-19)13-26(37)25(14-21-3-1-2-10-33-21)36(29(22)39)16-17-4-7-23(24(32)11-17)28(38)35-27-9-6-20(31)15-34-27/h1-12,15,25H,13-14,16H2,(H,34,35,38)/t25-/m1/s1
• InChIKey: RSKDQMBTZORSPQ-RUZDIDTESA-N
• XLogP: 5.04
• 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	546.96
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzamide (CID 146774184) is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzamide.

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

The canonical SMILES for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzamide is O=C(Nc1ccc(F)cn1)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2ccccn2)cc1F.

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

The InChIKey is RSKDQMBTZORSPQ-RUZDIDTESA-N. The full InChI is InChI=1S/C29H21ClF2N4O3/c30-19-5-8-22-18(12-19)13-26(37)25(14-21-3-1-2-10-33-21)36(29(22)39)16-17-4-7-23(24(32)11-17)28(38)35-27-9-6-20(31)15-34-27/h1-12,15,25H,13-14,16H2,(H,34,35,38)/t25-/m1/s1.

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

4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzamide has a molecular weight of 546.96 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-2-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-2-fluoro-N-(5-fluoro-2-pyridinyl)benzamide is sourced from PubChem (CID 146774184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).