(2Z)-2-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide

C28H22ClF2N5O2 — CID 44520872

About (2Z)-2-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide

(2Z)-2-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 44520872) has the molecular formula C28H22ClF2N5O2 and a molecular weight of 533.97 g/mol. Its IUPAC name is (2Z)-2-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 44520872
• Molecular Formula: C28H22ClF2N5O2
• Molecular Weight: 533.97 g/mol
• Exact Mass: 533.14
• IUPAC Name: (2Z)-2-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
• SMILES: O=C(/C=C1/c2ccccc2N(C(=O)c2ccc(-n3cccn3)cc2Cl)CCC1(F)F)NCc1ccccn1
• InChI: InChI=1S/C28H22ClF2N5O2/c29-24-16-20(36-14-5-13-34-36)9-10-22(24)27(38)35-15-11-28(30,31)23(21-7-1-2-8-25(21)35)17-26(37)33-18-19-6-3-4-12-32-19/h1-10,12-14,16-17H,11,15,18H2,(H,33,37)/b23-17-
• InChIKey: XRZNBRSZQGBIJY-QJOMJCCJSA-N
• XLogP: 5.31
• TPSA: 80.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.97
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of (2Z)-2-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide (CID 44520872) is (2Z)-2-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for (2Z)-2-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for (2Z)-2-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide is O=C(/C=C1/c2ccccc2N(C(=O)c2ccc(-n3cccn3)cc2Cl)CCC1(F)F)NCc1ccccn1.

What is the InChIKey of (2Z)-2-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is XRZNBRSZQGBIJY-QJOMJCCJSA-N. The full InChI is InChI=1S/C28H22ClF2N5O2/c29-24-16-20(36-14-5-13-34-36)9-10-22(24)27(38)35-15-11-28(30,31)23(21-7-1-2-8-25(21)35)17-26(37)33-18-19-6-3-4-12-32-19/h1-10,12-14,16-17H,11,15,18H2,(H,33,37)/b23-17-.

What are the key properties of (2Z)-2-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide?

(2Z)-2-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 533.97 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[1-(2-chloro-4-pyrazol-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 44520872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).