4-[[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]methyl]benzamide

C31H26ClF2N5O3 — CID 68802345

About 4-[[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]methyl]benzamide

4-[[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]methyl]benzamide (PubChem CID 68802345) has the molecular formula C31H26ClF2N5O3 and a molecular weight of 590.03 g/mol. Its IUPAC name is 4-[[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]methyl]benzamide.

Molecular Properties

• Compound Name: 4-[[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]methyl]benzamide
• PubChem CID: 68802345
• Molecular Formula: C31H26ClF2N5O3
• Molecular Weight: 590.03 g/mol
• Exact Mass: 589.17
• IUPAC Name: 4-[[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]methyl]benzamide
• SMILES: Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)C(=CC(=O)NCc4ccc(C(N)=O)cc4)c4ccccc43)c(Cl)c2)n1
• InChI: InChI=1S/C31H26ClF2N5O3/c1-19-12-14-39(37-19)22-10-11-24(26(32)16-22)30(42)38-15-13-31(33,34)25(23-4-2-3-5-27(23)38)17-28(40)36-18-20-6-8-21(9-7-20)29(35)41/h2-12,14,16-17H,13,15,18H2,1H3,(H2,35,41)(H,36,40)
• InChIKey: CORHBCRWIOIRJK-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 110.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.03
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
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 4-[[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]methyl]benzamide?

The IUPAC name of 4-[[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]methyl]benzamide (CID 68802345) is 4-[[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]methyl]benzamide.

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

The canonical SMILES for 4-[[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]methyl]benzamide is Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)C(=CC(=O)NCc4ccc(C(N)=O)cc4)c4ccccc43)c(Cl)c2)n1.

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

The InChIKey is CORHBCRWIOIRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClF2N5O3/c1-19-12-14-39(37-19)22-10-11-24(26(32)16-22)30(42)38-15-13-31(33,34)25(23-4-2-3-5-27(23)38)17-28(40)36-18-20-6-8-21(9-7-20)29(35)41/h2-12,14,16-17H,13,15,18H2,1H3,(H2,35,41)(H,36,40).

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

4-[[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]methyl]benzamide has a molecular weight of 590.03 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]methyl]benzamide is sourced from PubChem (CID 68802345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).