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

C26H27ClF2N4O3 — CID 68797814

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

2-[[2-[1-[2-chloro-4-[(3S)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide (PubChem CID 68797814) has the molecular formula C26H27ClF2N4O3 and a molecular weight of 516.98 g/mol. Its IUPAC name is 2-[[2-[1-[2-chloro-4-[(3S)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide.

Molecular Properties

• Compound Name: 2-[[2-[1-[2-chloro-4-[(3S)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide
• PubChem CID: 68797814
• Molecular Formula: C26H27ClF2N4O3
• Molecular Weight: 516.98 g/mol
• Exact Mass: 516.17
• IUPAC Name: 2-[[2-[1-[2-chloro-4-[(3S)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide
• SMILES: C[C@H]1CCN(c2ccc(C(=O)N3CCC(F)(F)C(=CC(=O)NCC(N)=O)c4ccccc43)c(Cl)c2)C1
• InChI: InChI=1S/C26H27ClF2N4O3/c1-16-8-10-32(15-16)17-6-7-19(21(27)12-17)25(36)33-11-9-26(28,29)20(13-24(35)31-14-23(30)34)18-4-2-3-5-22(18)33/h2-7,12-13,16H,8-11,14-15H2,1H3,(H2,30,34)(H,31,35)/t16-/m0/s1
• InChIKey: BNXHTZDLWITTKP-INIZCTEOSA-N
• XLogP: 3.86
• TPSA: 95.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.98
LogP ≤ 5	3.86
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-[[2-[1-[2-chloro-4-[(3S)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide?

The IUPAC name of 2-[[2-[1-[2-chloro-4-[(3S)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide (CID 68797814) is 2-[[2-[1-[2-chloro-4-[(3S)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide.

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

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

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

The InChIKey is BNXHTZDLWITTKP-INIZCTEOSA-N. The full InChI is InChI=1S/C26H27ClF2N4O3/c1-16-8-10-32(15-16)17-6-7-19(21(27)12-17)25(36)33-11-9-26(28,29)20(13-24(35)31-14-23(30)34)18-4-2-3-5-22(18)33/h2-7,12-13,16H,8-11,14-15H2,1H3,(H2,30,34)(H,31,35)/t16-/m0/s1.

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

2-[[2-[1-[2-chloro-4-[(3S)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide has a molecular weight of 516.98 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[1-[2-chloro-4-[(3S)-3-methylpyrrolidin-1-yl]benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetamide is sourced from PubChem (CID 68797814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).