(2Z)-2-[1-[2-chloro-4-[(3S)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide

C26H28ClF2N3O3 — CID 44520851

About (2Z)-2-[1-[2-chloro-4-[(3S)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide

(2Z)-2-[1-[2-chloro-4-[(3S)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide (PubChem CID 44520851) has the molecular formula C26H28ClF2N3O3 and a molecular weight of 503.98 g/mol. Its IUPAC name is (2Z)-2-[1-[2-chloro-4-[(3S)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[1-[2-chloro-4-[(3S)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide
• PubChem CID: 44520851
• Molecular Formula: C26H28ClF2N3O3
• Molecular Weight: 503.98 g/mol
• Exact Mass: 503.18
• IUPAC Name: (2Z)-2-[1-[2-chloro-4-[(3S)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide
• SMILES: C[C@H]1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(Cl)c2)C1
• InChI: InChI=1S/C26H28ClF2N3O3/c1-17-8-11-31(16-17)18-6-7-20(22(27)14-18)25(35)32-12-9-26(28,29)21(15-24(34)30-10-13-33)19-4-2-3-5-23(19)32/h2-7,14-15,17,33H,8-13,16H2,1H3,(H,30,34)/b21-15-/t17-/m0/s1
• InChIKey: SALSRQVDZRKOPL-SZHLLGMXSA-N
• XLogP: 4.36
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.98
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(3S)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide?

The IUPAC name of (2Z)-2-[1-[2-chloro-4-[(3S)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide (CID 44520851) is (2Z)-2-[1-[2-chloro-4-[(3S)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide.

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

The canonical SMILES for (2Z)-2-[1-[2-chloro-4-[(3S)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide is C[C@H]1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCCO)c4ccccc43)c(Cl)c2)C1.

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

The InChIKey is SALSRQVDZRKOPL-SZHLLGMXSA-N. The full InChI is InChI=1S/C26H28ClF2N3O3/c1-17-8-11-31(16-17)18-6-7-20(22(27)14-18)25(35)32-12-9-26(28,29)21(15-24(34)30-10-13-33)19-4-2-3-5-23(19)32/h2-7,14-15,17,33H,8-13,16H2,1H3,(H,30,34)/b21-15-/t17-/m0/s1.

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

(2Z)-2-[1-[2-chloro-4-[(3S)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide has a molecular weight of 503.98 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[1-[2-chloro-4-[(3S)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(2-hydroxyethyl)acetamide is sourced from PubChem (CID 44520851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).