2-[[(2Z)-2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide

C25H25ClF2N4O3 — CID 10278784

About 2-[[(2Z)-2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide

2-[[(2Z)-2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide (PubChem CID 10278784) has the molecular formula C25H25ClF2N4O3 and a molecular weight of 502.95 g/mol. Its IUPAC name is 2-[[(2Z)-2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide.

Molecular Properties

• Compound Name: 2-[[(2Z)-2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide
• PubChem CID: 10278784
• Molecular Formula: C25H25ClF2N4O3
• Molecular Weight: 502.95 g/mol
• Exact Mass: 502.16
• IUPAC Name: 2-[[(2Z)-2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide
• SMILES: NC(=O)CNC(=O)/C=C1/c2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2Cl)CCC1(F)F
• InChI: InChI=1S/C25H25ClF2N4O3/c26-20-13-16(31-10-3-4-11-31)7-8-18(20)24(35)32-12-9-25(27,28)19(14-23(34)30-15-22(29)33)17-5-1-2-6-21(17)32/h1-2,5-8,13-14H,3-4,9-12,15H2,(H2,29,33)(H,30,34)/b19-14-
• InChIKey: KIYGGLLNVAXCEH-RGEXLXHISA-N
• XLogP: 3.61
• TPSA: 95.74 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	502.95
LogP ≤ 5	3.61
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 2-[[(2Z)-2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide?

The IUPAC name of 2-[[(2Z)-2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide (CID 10278784) is 2-[[(2Z)-2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide.

What is the SMILES notation for 2-[[(2Z)-2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide?

The canonical SMILES for 2-[[(2Z)-2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide is NC(=O)CNC(=O)/C=C1/c2ccccc2N(C(=O)c2ccc(N3CCCC3)cc2Cl)CCC1(F)F.

What is the InChIKey of 2-[[(2Z)-2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide?

The InChIKey is KIYGGLLNVAXCEH-RGEXLXHISA-N. The full InChI is InChI=1S/C25H25ClF2N4O3/c26-20-13-16(31-10-3-4-11-31)7-8-18(20)24(35)32-12-9-25(27,28)19(14-23(34)30-15-22(29)33)17-5-1-2-6-21(17)32/h1-2,5-8,13-14H,3-4,9-12,15H2,(H2,29,33)(H,30,34)/b19-14-.

What are the key properties of 2-[[(2Z)-2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide?

2-[[(2Z)-2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide has a molecular weight of 502.95 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2Z)-2-[1-(2-chloro-4-pyrrolidin-1-ylbenzoyl)-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide is sourced from PubChem (CID 10278784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).