sodium 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoate

C26H17ClFN4NaO3 — CID 122180358

About sodium 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoate

sodium 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoate (PubChem CID 122180358) has the molecular formula C26H17ClFN4NaO3 and a molecular weight of 510.89 g/mol. Its IUPAC name is sodium 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoate.

Molecular Properties

• Compound Name: sodium 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoate
• PubChem CID: 122180358
• Molecular Formula: C26H17ClFN4NaO3
• Molecular Weight: 510.89 g/mol
• Exact Mass: 510.09
• IUPAC Name: sodium 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoate
• SMILES: COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(C(=O)[O-])cc3)nc2-c2ccc(Cl)cc21.[Na+]
• InChI: InChI=1S/C26H18ClFN4O3.Na/c1-35-21-4-2-3-20(28)22(21)24-19-11-16(27)7-10-18(19)23-15(12-29-24)13-30-26(32-23)31-17-8-5-14(6-9-17)25(33)34;/h2-11,13H,12H2,1H3,(H,33,34)(H,30,31,32);/q;+1/p-1
• InChIKey: IYXJHRRPOOZDGY-UHFFFAOYSA-M
• XLogP: 1.41
• TPSA: 99.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.89
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of sodium 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoate?

The IUPAC name of sodium 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoate (CID 122180358) is sodium 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoate.

What is the SMILES notation for sodium 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoate?

The canonical SMILES for sodium 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoate is COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(C(=O)[O-])cc3)nc2-c2ccc(Cl)cc21.[Na+].

What is the InChIKey of sodium 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoate?

The InChIKey is IYXJHRRPOOZDGY-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H18ClFN4O3.Na/c1-35-21-4-2-3-20(28)22(21)24-19-11-16(27)7-10-18(19)23-15(12-29-24)13-30-26(32-23)31-17-8-5-14(6-9-17)25(33)34;/h2-11,13H,12H2,1H3,(H,33,34)(H,30,31,32);/q;+1/p-1.

What are the key properties of sodium 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoate?

sodium 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoate has a molecular weight of 510.89 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzoate is sourced from PubChem (CID 122180358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).