4-[[9-chloro-7-[2-[2-(dimethylamino)ethoxy]-6-fluorophenyl]-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid

C30H26ClFN4O3 — CID 24936912

About 4-[[9-chloro-7-[2-[2-(dimethylamino)ethoxy]-6-fluorophenyl]-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid

4-[[9-chloro-7-[2-[2-(dimethylamino)ethoxy]-6-fluorophenyl]-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid (PubChem CID 24936912) has the molecular formula C30H26ClFN4O3 and a molecular weight of 545.01 g/mol. Its IUPAC name is 4-[[9-chloro-7-[2-[2-(dimethylamino)ethoxy]-6-fluorophenyl]-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[9-chloro-7-[2-[2-(dimethylamino)ethoxy]-6-fluorophenyl]-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid
• PubChem CID: 24936912
• Molecular Formula: C30H26ClFN4O3
• Molecular Weight: 545.01 g/mol
• Exact Mass: 544.17
• IUPAC Name: 4-[[9-chloro-7-[2-[2-(dimethylamino)ethoxy]-6-fluorophenyl]-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid
• SMILES: CN(C)CCOc1cccc(F)c1C1=NCc2cnc(Nc3ccc(C(=O)O)cc3)cc2-c2ccc(Cl)cc21
• InChI: InChI=1S/C30H26ClFN4O3/c1-36(2)12-13-39-26-5-3-4-25(32)28(26)29-24-14-20(31)8-11-22(24)23-15-27(33-16-19(23)17-34-29)35-21-9-6-18(7-10-21)30(37)38/h3-11,14-16H,12-13,17H2,1-2H3,(H,33,35)(H,37,38)
• InChIKey: FXUPXCSUYVRSPY-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 87.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.01
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[9-chloro-7-[2-[2-(dimethylamino)ethoxy]-6-fluorophenyl]-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid?

The IUPAC name of 4-[[9-chloro-7-[2-[2-(dimethylamino)ethoxy]-6-fluorophenyl]-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid (CID 24936912) is 4-[[9-chloro-7-[2-[2-(dimethylamino)ethoxy]-6-fluorophenyl]-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid.

What is the SMILES notation for 4-[[9-chloro-7-[2-[2-(dimethylamino)ethoxy]-6-fluorophenyl]-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid?

The canonical SMILES for 4-[[9-chloro-7-[2-[2-(dimethylamino)ethoxy]-6-fluorophenyl]-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid is CN(C)CCOc1cccc(F)c1C1=NCc2cnc(Nc3ccc(C(=O)O)cc3)cc2-c2ccc(Cl)cc21.

What is the InChIKey of 4-[[9-chloro-7-[2-[2-(dimethylamino)ethoxy]-6-fluorophenyl]-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid?

The InChIKey is FXUPXCSUYVRSPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClFN4O3/c1-36(2)12-13-39-26-5-3-4-25(32)28(26)29-24-14-20(31)8-11-22(24)23-15-27(33-16-19(23)17-34-29)35-21-9-6-18(7-10-21)30(37)38/h3-11,14-16H,12-13,17H2,1-2H3,(H,33,35)(H,37,38).

What are the key properties of 4-[[9-chloro-7-[2-[2-(dimethylamino)ethoxy]-6-fluorophenyl]-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid?

4-[[9-chloro-7-[2-[2-(dimethylamino)ethoxy]-6-fluorophenyl]-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid has a molecular weight of 545.01 g/mol, XLogP of 6.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-chloro-7-[2-[2-(dimethylamino)ethoxy]-6-fluorophenyl]-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]benzoic acid is sourced from PubChem (CID 24936912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).