N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide

C34H32ClFN6O2 — CID 44545584

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide (PubChem CID 44545584) has the molecular formula C34H32ClFN6O2 and a molecular weight of 611.12 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide
• PubChem CID: 44545584
• Molecular Formula: C34H32ClFN6O2
• Molecular Weight: 611.12 g/mol
• Exact Mass: 610.23
• IUPAC Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide
• SMILES: COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(C(=O)N(C)C4CN5CCC4CC5)cc3)nc2-c2ccc(Cl)cc21
• InChI: InChI=1S/C34H32ClFN6O2/c1-41(28-19-42-14-12-20(28)13-15-42)33(43)21-6-9-24(10-7-21)39-34-38-18-22-17-37-32(30-27(36)4-3-5-29(30)44-2)26-16-23(35)8-11-25(26)31(22)40-34/h3-11,16,18,20,28H,12-15,17,19H2,1-2H3,(H,38,39,40)
• InChIKey: UOKNHTIHWYPJKN-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 82.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.12
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide?

The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide (CID 44545584) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide.

What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide?

The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide is COc1cccc(F)c1C1=NCc2cnc(Nc3ccc(C(=O)N(C)C4CN5CCC4CC5)cc3)nc2-c2ccc(Cl)cc21.

What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide?

The InChIKey is UOKNHTIHWYPJKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClFN6O2/c1-41(28-19-42-14-12-20(28)13-15-42)33(43)21-6-9-24(10-7-21)39-34-38-18-22-17-37-32(30-27(36)4-3-5-29(30)44-2)26-16-23(35)8-11-25(26)31(22)40-34/h3-11,16,18,20,28H,12-15,17,19H2,1-2H3,(H,38,39,40).

What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide?

N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide has a molecular weight of 611.12 g/mol, XLogP of 6.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[9-chloro-7-(2-fluoro-6-methoxyphenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 44545584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).