(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[2-(dimethylamino)ethyl]acetamide

C27H28ClF2N5O2 — CID 44520869

About (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[2-(dimethylamino)ethyl]acetamide

(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[2-(dimethylamino)ethyl]acetamide (PubChem CID 44520869) has the molecular formula C27H28ClF2N5O2 and a molecular weight of 528.00 g/mol. Its IUPAC name is (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[2-(dimethylamino)ethyl]acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[2-(dimethylamino)ethyl]acetamide
• PubChem CID: 44520869
• Molecular Formula: C27H28ClF2N5O2
• Molecular Weight: 528.00 g/mol
• Exact Mass: 527.19
• IUPAC Name: (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[2-(dimethylamino)ethyl]acetamide
• SMILES: Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCN(C)C)c4ccccc43)c(Cl)c2)n1
• InChI: InChI=1S/C27H28ClF2N5O2/c1-18-10-13-35(32-18)19-8-9-21(23(28)16-19)26(37)34-14-11-27(29,30)22(20-6-4-5-7-24(20)34)17-25(36)31-12-15-33(2)3/h4-10,13,16-17H,11-12,14-15H2,1-3H3,(H,31,36)/b22-17-
• InChIKey: XOUHJUVMKMDVFQ-XLNRJJMWSA-N
• XLogP: 4.58
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.00
LogP ≤ 5	4.58
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-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[2-(dimethylamino)ethyl]acetamide?

The IUPAC name of (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[2-(dimethylamino)ethyl]acetamide (CID 44520869) is (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[2-(dimethylamino)ethyl]acetamide.

What is the SMILES notation for (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[2-(dimethylamino)ethyl]acetamide?

The canonical SMILES for (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[2-(dimethylamino)ethyl]acetamide is Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCN(C)C)c4ccccc43)c(Cl)c2)n1.

What is the InChIKey of (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[2-(dimethylamino)ethyl]acetamide?

The InChIKey is XOUHJUVMKMDVFQ-XLNRJJMWSA-N. The full InChI is InChI=1S/C27H28ClF2N5O2/c1-18-10-13-35(32-18)19-8-9-21(23(28)16-19)26(37)34-14-11-27(29,30)22(20-6-4-5-7-24(20)34)17-25(36)31-12-15-33(2)3/h4-10,13,16-17H,11-12,14-15H2,1-3H3,(H,31,36)/b22-17-.

What are the key properties of (2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[2-(dimethylamino)ethyl]acetamide?

(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[2-(dimethylamino)ethyl]acetamide has a molecular weight of 528.00 g/mol, XLogP of 4.58, 6 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-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-[2-(dimethylamino)ethyl]acetamide is sourced from PubChem (CID 44520869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).