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

C33H29ClF2N6O — CID 11520000

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[9-chloro-7-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide (PubChem CID 11520000) has the molecular formula C33H29ClF2N6O and a molecular weight of 599.09 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[9-chloro-7-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide
• PubChem CID: 11520000
• Molecular Formula: C33H29ClF2N6O
• Molecular Weight: 599.09 g/mol
• Exact Mass: 598.21
• IUPAC Name: N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide
• SMILES: CN(C(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1)C1CN2CCC1CC2
• InChI: InChI=1S/C33H29ClF2N6O/c1-41(28-18-42-13-11-19(28)12-14-42)32(43)20-5-8-23(9-6-20)39-33-38-17-21-16-37-31(29-26(35)3-2-4-27(29)36)25-15-22(34)7-10-24(25)30(21)40-33/h2-10,15,17,19,28H,11-14,16,18H2,1H3,(H,38,39,40)
• InChIKey: CGAYGJTYJUSLKS-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 73.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.09
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[9-chloro-7-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide (CID 11520000) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[9-chloro-7-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide is CN(C(=O)c1ccc(Nc2ncc3c(n2)-c2ccc(Cl)cc2C(c2c(F)cccc2F)=NC3)cc1)C1CN2CCC1CC2.

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

The InChIKey is CGAYGJTYJUSLKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClF2N6O/c1-41(28-18-42-13-11-19(28)12-14-42)32(43)20-5-8-23(9-6-20)39-33-38-17-21-16-37-31(29-26(35)3-2-4-27(29)36)25-15-22(34)7-10-24(25)30(21)40-33/h2-10,15,17,19,28H,11-14,16,18H2,1H3,(H,38,39,40).

What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4-[[9-chloro-7-(2,6-difluorophenyl)-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-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide has a molecular weight of 599.09 g/mol, XLogP of 6.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2,6-difluorophenyl)-5H-pyrimido[5,4-d][2]benzazepin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 11520000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).