4-[2-[2-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]-4-oxobutoxy]ethoxy]ethylamino]-4-oxobutanoic acid

C39H40ClFN4O8 — CID 167572925

About 4-[2-[2-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]-4-oxobutoxy]ethoxy]ethylamino]-4-oxobutanoic acid

4-[2-[2-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]-4-oxobutoxy]ethoxy]ethylamino]-4-oxobutanoic acid (PubChem CID 167572925) has the molecular formula C39H40ClFN4O8 and a molecular weight of 747.22 g/mol. Its IUPAC name is 4-[2-[2-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]-4-oxobutoxy]ethoxy]ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[2-[2-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]-4-oxobutoxy]ethoxy]ethylamino]-4-oxobutanoic acid
• PubChem CID: 167572925
• Molecular Formula: C39H40ClFN4O8
• Molecular Weight: 747.22 g/mol
• Exact Mass: 746.25
• IUPAC Name: 4-[2-[2-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]-4-oxobutoxy]ethoxy]ethylamino]-4-oxobutanoic acid
• SMILES: COc1cc(Cc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)CCCOCCOCCNC(=O)CCC(=O)O
• InChI: InChI=1S/C39H40ClFN4O8/c1-50-32-7-3-5-30(41)37(32)39-29-21-26(40)9-11-27(29)38-25(23-44-39)22-43-34(45-38)20-24-8-10-28(33(19-24)51-2)31(46)6-4-15-52-17-18-53-16-14-42-35(47)12-13-36(48)49/h3,5,7-11,19,21-22H,4,6,12-18,20,23H2,1-2H3,(H,42,47)(H,48,49)
• InChIKey: VBPNIXRMTLQURA-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 158.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.22
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]-4-oxobutoxy]ethoxy]ethylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[2-[2-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]-4-oxobutoxy]ethoxy]ethylamino]-4-oxobutanoic acid (CID 167572925) is 4-[2-[2-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]-4-oxobutoxy]ethoxy]ethylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[2-[2-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]-4-oxobutoxy]ethoxy]ethylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[2-[2-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]-4-oxobutoxy]ethoxy]ethylamino]-4-oxobutanoic acid is COc1cc(Cc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2OC)=NC3)ccc1C(=O)CCCOCCOCCNC(=O)CCC(=O)O.

What is the InChIKey of 4-[2-[2-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]-4-oxobutoxy]ethoxy]ethylamino]-4-oxobutanoic acid?

The InChIKey is VBPNIXRMTLQURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40ClFN4O8/c1-50-32-7-3-5-30(41)37(32)39-29-21-26(40)9-11-27(29)38-25(23-44-39)22-43-34(45-38)20-24-8-10-28(33(19-24)51-2)31(46)6-4-15-52-17-18-53-16-14-42-35(47)12-13-36(48)49/h3,5,7-11,19,21-22H,4,6,12-18,20,23H2,1-2H3,(H,42,47)(H,48,49).

What are the key properties of 4-[2-[2-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]-4-oxobutoxy]ethoxy]ethylamino]-4-oxobutanoic acid?

4-[2-[2-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]-4-oxobutoxy]ethoxy]ethylamino]-4-oxobutanoic acid has a molecular weight of 747.22 g/mol, XLogP of 5.87, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[4-[4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]methyl]-2-methoxyphenyl]-4-oxobutoxy]ethoxy]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 167572925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).