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

C30H25ClF2N4O4S — CID 68800398

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

2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(3-methylsulfonylphenyl)acetamide (PubChem CID 68800398) has the molecular formula C30H25ClF2N4O4S and a molecular weight of 611.07 g/mol. Its IUPAC name is 2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(3-methylsulfonylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(3-methylsulfonylphenyl)acetamide
• PubChem CID: 68800398
• Molecular Formula: C30H25ClF2N4O4S
• Molecular Weight: 611.07 g/mol
• Exact Mass: 610.13
• IUPAC Name: 2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(3-methylsulfonylphenyl)acetamide
• SMILES: Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)C(=CC(=O)Nc4cccc(S(C)(=O)=O)c4)c4ccccc43)c(Cl)c2)n1
• InChI: InChI=1S/C30H25ClF2N4O4S/c1-19-12-14-37(35-19)21-10-11-24(26(31)17-21)29(39)36-15-13-30(32,33)25(23-8-3-4-9-27(23)36)18-28(38)34-20-6-5-7-22(16-20)42(2,40)41/h3-12,14,16-18H,13,15H2,1-2H3,(H,34,38)
• InChIKey: RRQZWAHDKQVHRR-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.07
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(3-methylsulfonylphenyl)acetamide?

The IUPAC name of 2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(3-methylsulfonylphenyl)acetamide (CID 68800398) is 2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(3-methylsulfonylphenyl)acetamide.

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

The canonical SMILES for 2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(3-methylsulfonylphenyl)acetamide is Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)C(=CC(=O)Nc4cccc(S(C)(=O)=O)c4)c4ccccc43)c(Cl)c2)n1.

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

The InChIKey is RRQZWAHDKQVHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25ClF2N4O4S/c1-19-12-14-37(35-19)21-10-11-24(26(31)17-21)29(39)36-15-13-30(32,33)25(23-8-3-4-9-27(23)36)18-28(38)34-20-6-5-7-22(16-20)42(2,40)41/h3-12,14,16-18H,13,15H2,1-2H3,(H,34,38).

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

2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(3-methylsulfonylphenyl)acetamide has a molecular weight of 611.07 g/mol, XLogP of 5.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(3-methylsulfonylphenyl)acetamide is sourced from PubChem (CID 68800398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).