[4-[[7-(2,6-difluorophenyl)-9-iodo-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone

C31H26F2IN5O — CID 70888599

About [4-[[7-(2,6-difluorophenyl)-9-iodo-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone

[4-[[7-(2,6-difluorophenyl)-9-iodo-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone (PubChem CID 70888599) has the molecular formula C31H26F2IN5O and a molecular weight of 649.48 g/mol. Its IUPAC name is [4-[[7-(2,6-difluorophenyl)-9-iodo-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[7-(2,6-difluorophenyl)-9-iodo-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
• PubChem CID: 70888599
• Molecular Formula: C31H26F2IN5O
• Molecular Weight: 649.48 g/mol
• Exact Mass: 649.12
• IUPAC Name: [4-[[7-(2,6-difluorophenyl)-9-iodo-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
• SMILES: CNC1CCN(C(=O)c2ccc(Nc3ccc4c(n3)-c3ccc(I)cc3C(c3c(F)cccc3F)=NC4)cc2)C1
• InChI: InChI=1S/C31H26F2IN5O/c1-35-22-13-14-39(17-22)31(40)18-5-9-21(10-6-18)37-27-12-7-19-16-36-30(28-25(32)3-2-4-26(28)33)24-15-20(34)8-11-23(24)29(19)38-27/h2-12,15,22,35H,13-14,16-17H2,1H3,(H,37,38)
• InChIKey: RVBYCAOUDAAYFX-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 69.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.48
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[7-(2,6-difluorophenyl)-9-iodo-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone?

The IUPAC name of [4-[[7-(2,6-difluorophenyl)-9-iodo-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone (CID 70888599) is [4-[[7-(2,6-difluorophenyl)-9-iodo-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone.

What is the SMILES notation for [4-[[7-(2,6-difluorophenyl)-9-iodo-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone?

The canonical SMILES for [4-[[7-(2,6-difluorophenyl)-9-iodo-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone is CNC1CCN(C(=O)c2ccc(Nc3ccc4c(n3)-c3ccc(I)cc3C(c3c(F)cccc3F)=NC4)cc2)C1.

What is the InChIKey of [4-[[7-(2,6-difluorophenyl)-9-iodo-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone?

The InChIKey is RVBYCAOUDAAYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26F2IN5O/c1-35-22-13-14-39(17-22)31(40)18-5-9-21(10-6-18)37-27-12-7-19-16-36-30(28-25(32)3-2-4-26(28)33)24-15-20(34)8-11-23(24)29(19)38-27/h2-12,15,22,35H,13-14,16-17H2,1H3,(H,37,38).

What are the key properties of [4-[[7-(2,6-difluorophenyl)-9-iodo-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone?

[4-[[7-(2,6-difluorophenyl)-9-iodo-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone has a molecular weight of 649.48 g/mol, XLogP of 6.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[7-(2,6-difluorophenyl)-9-iodo-5H-pyrido[3,2-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 70888599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).