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

C37H32ClFN6O2 — CID 67505415

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

[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (PubChem CID 67505415) 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-d][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-d][2]benzazepin-2-yl]amino]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
• PubChem CID: 67505415
• 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-d][2]benzazepin-2-yl]amino]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone
• SMILES: CCOc1ccccc1N1CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3ccccc3F)=NC4)cc2)CC1
• InChI: InChI=1S/C37H32ClFN6O2/c1-2-47-33-10-6-5-9-32(33)44-17-19-45(20-18-44)36(46)24-11-14-27(15-12-24)42-37-41-23-25-22-40-35(29-7-3-4-8-31(29)39)30-21-26(38)13-16-28(30)34(25)43-37/h3-16,21,23H,2,17-20,22H2,1H3,(H,41,42,43)
• InChIKey: KUZNSVLBLFXAAI-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 82.95 Ų
• H-Bond Donors: 1
• 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	7.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][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-d][2]benzazepin-2-yl]amino]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone (CID 67505415) is [4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][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-d][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-d][2]benzazepin-2-yl]amino]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is CCOc1ccccc1N1CCN(C(=O)c2ccc(Nc3ncc4c(n3)-c3ccc(Cl)cc3C(c3ccccc3F)=NC4)cc2)CC1.

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

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

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

[4-[[9-chloro-7-(2-fluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 647.15 g/mol, XLogP of 7.39, 7 rotatable bonds, 1 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-d][2]benzazepin-2-yl]amino]phenyl]-[4-(2-ethoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 67505415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).