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

C32H28ClF2N5O — CID 59302633

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

[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone (PubChem CID 59302633) has the molecular formula C32H28ClF2N5O and a molecular weight of 572.06 g/mol. Its IUPAC name is [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone.

Molecular Properties

• Compound Name: [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone
• PubChem CID: 59302633
• Molecular Formula: C32H28ClF2N5O
• Molecular Weight: 572.06 g/mol
• Exact Mass: 571.20
• IUPAC Name: [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone
• SMILES: CNC1CCN(C(=O)c2ccc(Nc3cc4c(cn3)CN=C(c3c(F)cccc3F)c3cc(Cl)ccc3-4)cc2)CC1
• InChI: InChI=1S/C32H28ClF2N5O/c1-36-22-11-13-40(14-12-22)32(41)19-5-8-23(9-6-19)39-29-16-25-20(17-37-29)18-38-31(26-15-21(33)7-10-24(25)26)30-27(34)3-2-4-28(30)35/h2-10,15-17,22,36H,11-14,18H2,1H3,(H,37,39)
• InChIKey: LZODAHNFVICYFR-UHFFFAOYSA-N
• XLogP: 6.60
• TPSA: 69.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.06
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone (CID 59302633) is [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone.

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

The canonical SMILES for [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone is CNC1CCN(C(=O)c2ccc(Nc3cc4c(cn3)CN=C(c3c(F)cccc3F)c3cc(Cl)ccc3-4)cc2)CC1.

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

The InChIKey is LZODAHNFVICYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClF2N5O/c1-36-22-11-13-40(14-12-22)32(41)19-5-8-23(9-6-19)39-29-16-25-20(17-37-29)18-38-31(26-15-21(33)7-10-24(25)26)30-27(34)3-2-4-28(30)35/h2-10,15-17,22,36H,11-14,18H2,1H3,(H,37,39).

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

[4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone has a molecular weight of 572.06 g/mol, XLogP of 6.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[9-chloro-7-(2,6-difluorophenyl)-5H-pyrido[3,4-d][2]benzazepin-2-yl]amino]phenyl]-[4-(methylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 59302633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).