N-(3-azabicyclo[4.2.0]oct-7-en-5-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide

C33H28ClFN6O2 — CID 163654788

About N-(3-azabicyclo[4.2.0]oct-7-en-5-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide

N-(3-azabicyclo[4.2.0]oct-7-en-5-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide (PubChem CID 163654788) has the molecular formula C33H28ClFN6O2 and a molecular weight of 595.08 g/mol. Its IUPAC name is N-(3-azabicyclo[4.2.0]oct-7-en-5-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-(3-azabicyclo[4.2.0]oct-7-en-5-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide
• PubChem CID: 163654788
• Molecular Formula: C33H28ClFN6O2
• Molecular Weight: 595.08 g/mol
• Exact Mass: 594.19
• IUPAC Name: N-(3-azabicyclo[4.2.0]oct-7-en-5-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide
• SMILES: COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(C(=O)NC4CNCC5C=CC54)cc3)nc2-c2ccc(Cl)cc21
• InChI: InChI=1S/C33H28ClFN6O2/c1-43-28-4-2-3-26(35)29(28)31-25-13-21(34)8-12-24(25)30-20(15-37-31)16-38-33(41-30)39-22-9-5-18(6-10-22)32(42)40-27-17-36-14-19-7-11-23(19)27/h2-13,16,19,23,27,36H,14-15,17H2,1H3,(H,40,42)(H,38,39,41)
• InChIKey: IPGOHGSFJARDKV-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 100.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.08
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-azabicyclo[4.2.0]oct-7-en-5-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide?

The IUPAC name of N-(3-azabicyclo[4.2.0]oct-7-en-5-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide (CID 163654788) is N-(3-azabicyclo[4.2.0]oct-7-en-5-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide.

What is the SMILES notation for N-(3-azabicyclo[4.2.0]oct-7-en-5-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide?

The canonical SMILES for N-(3-azabicyclo[4.2.0]oct-7-en-5-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide is COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(C(=O)NC4CNCC5C=CC54)cc3)nc2-c2ccc(Cl)cc21.

What is the InChIKey of N-(3-azabicyclo[4.2.0]oct-7-en-5-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide?

The InChIKey is IPGOHGSFJARDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClFN6O2/c1-43-28-4-2-3-26(35)29(28)31-25-13-21(34)8-12-24(25)30-20(15-37-31)16-38-33(41-30)39-22-9-5-18(6-10-22)32(42)40-27-17-36-14-19-7-11-23(19)27/h2-13,16,19,23,27,36H,14-15,17H2,1H3,(H,40,42)(H,38,39,41).

What are the key properties of N-(3-azabicyclo[4.2.0]oct-7-en-5-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide?

N-(3-azabicyclo[4.2.0]oct-7-en-5-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide has a molecular weight of 595.08 g/mol, XLogP of 5.54, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-azabicyclo[4.2.0]oct-7-en-5-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]benzamide is sourced from PubChem (CID 163654788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).