[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

C37H32ClFN6O2 — CID 71078145

About [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone

[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (PubChem CID 71078145) has the molecular formula C37H32ClFN6O2 and a molecular weight of 647.15 g/mol. Its IUPAC name is [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 71078145
• Molecular Formula: C37H32ClFN6O2
• Molecular Weight: 647.15 g/mol
• Exact Mass: 646.23
• IUPAC Name: [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
• SMILES: CCOc1ccccc1N1CCN(C(=O)c2ccc(Nc3ncc4c(n3)C=c3cc(Cl)cc(-c5ccccc5F)c3=CN4)cc2)CC1
• InChI: InChI=1S/C37H32ClFN6O2/c1-2-47-35-10-6-5-9-34(35)44-15-17-45(18-16-44)36(46)24-11-13-27(14-12-24)42-37-41-23-33-32(43-37)20-25-19-26(38)21-29(30(25)22-40-33)28-7-3-4-8-31(28)39/h3-14,19-23,40H,2,15-18H2,1H3,(H,41,42,43)
• InChIKey: JOLNWLUNXIAORM-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.15
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?

The IUPAC name of [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (CID 71078145) is [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone.

What is the SMILES notation for [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?

The canonical SMILES for [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is CCOc1ccccc1N1CCN(C(=O)c2ccc(Nc3ncc4c(n3)C=c3cc(Cl)cc(-c5ccccc5F)c3=CN4)cc2)CC1.

What is the InChIKey of [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?

The InChIKey is JOLNWLUNXIAORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClFN6O2/c1-2-47-35-10-6-5-9-34(35)44-15-17-45(18-16-44)36(46)24-11-13-27(14-12-24)42-37-41-23-33-32(43-37)20-25-19-26(38)21-29(30(25)22-40-33)28-7-3-4-8-31(28)39/h3-14,19-23,40H,2,15-18H2,1H3,(H,41,42,43).

What are the key properties of [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone?

[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 647.15 g/mol, XLogP of 6.03, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-c][2]benzazepin-2-yl]amino]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 71078145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).