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

C31H26ClF2N5O — CID 24937170

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

[3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone (PubChem CID 24937170) has the molecular formula C31H26ClF2N5O and a molecular weight of 558.03 g/mol. Its IUPAC name is [3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
• PubChem CID: 24937170
• Molecular Formula: C31H26ClF2N5O
• Molecular Weight: 558.03 g/mol
• Exact Mass: 557.18
• IUPAC Name: [3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone
• SMILES: CNC1CCN(C(=O)c2cccc(Nc3cc4c(cn3)CN=C(c3c(F)cccc3F)c3cc(Cl)ccc3-4)c2)C1
• InChI: InChI=1S/C31H26ClF2N5O/c1-35-22-10-11-39(17-22)31(40)18-4-2-5-21(12-18)38-28-14-24-19(15-36-28)16-37-30(25-13-20(32)8-9-23(24)25)29-26(33)6-3-7-27(29)34/h2-9,12-15,22,35H,10-11,16-17H2,1H3,(H,36,38)
• InChIKey: HAMVWSOKWPHQJN-UHFFFAOYSA-N
• XLogP: 6.21
• 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	558.03
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone (CID 24937170) is [3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone.

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

The canonical SMILES for [3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone is CNC1CCN(C(=O)c2cccc(Nc3cc4c(cn3)CN=C(c3c(F)cccc3F)c3cc(Cl)ccc3-4)c2)C1.

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

The InChIKey is HAMVWSOKWPHQJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF2N5O/c1-35-22-10-11-39(17-22)31(40)18-4-2-5-21(12-18)38-28-14-24-19(15-36-28)16-37-30(25-13-20(32)8-9-23(24)25)29-26(33)6-3-7-27(29)34/h2-9,12-15,22,35H,10-11,16-17H2,1H3,(H,36,38).

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

[3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone has a molecular weight of 558.03 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]phenyl]-[3-(methylamino)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 24937170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).