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

C31H32ClF2N5O2 — CID 44520884

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

(2Z)-2-[1-[2-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 44520884) has the molecular formula C31H32ClF2N5O2 and a molecular weight of 580.08 g/mol. Its IUPAC name is (2Z)-2-[1-[2-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]-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-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 44520884
• Molecular Formula: C31H32ClF2N5O2
• Molecular Weight: 580.08 g/mol
• Exact Mass: 579.22
• IUPAC Name: (2Z)-2-[1-[2-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide
• SMILES: CN(C)C1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)C1
• InChI: InChI=1S/C31H32ClF2N5O2/c1-37(2)23-12-15-38(20-23)22-10-11-25(27(32)17-22)30(41)39-16-13-31(33,34)26(24-8-3-4-9-28(24)39)18-29(40)36-19-21-7-5-6-14-35-21/h3-11,14,17-18,23H,12-13,15-16,19-20H2,1-2H3,(H,36,40)/b26-18-
• InChIKey: DCJRBHXOVLZTNQ-ITYLOYPMSA-N
• XLogP: 5.26
• TPSA: 68.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.08
LogP ≤ 5	5.26
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-(dimethylamino)pyrrolidin-1-yl]benzoyl]-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-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide (CID 44520884) is (2Z)-2-[1-[2-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]-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-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]-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-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide is CN(C)C1CCN(c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCc4ccccn4)c4ccccc43)c(Cl)c2)C1.

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

The InChIKey is DCJRBHXOVLZTNQ-ITYLOYPMSA-N. The full InChI is InChI=1S/C31H32ClF2N5O2/c1-37(2)23-12-15-38(20-23)22-10-11-25(27(32)17-22)30(41)39-16-13-31(33,34)26(24-8-3-4-9-28(24)39)18-29(40)36-19-21-7-5-6-14-35-21/h3-11,14,17-18,23H,12-13,15-16,19-20H2,1-2H3,(H,36,40)/b26-18-.

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

(2Z)-2-[1-[2-chloro-4-[3-(dimethylamino)pyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 580.08 g/mol, XLogP of 5.26, 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-(dimethylamino)pyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 44520884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).