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

C30H24ClF2N5O3 — CID 68799843

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

4-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide (PubChem CID 68799843) has the molecular formula C30H24ClF2N5O3 and a molecular weight of 576.00 g/mol. Its IUPAC name is 4-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide.

Molecular Properties

• Compound Name: 4-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide
• PubChem CID: 68799843
• Molecular Formula: C30H24ClF2N5O3
• Molecular Weight: 576.00 g/mol
• Exact Mass: 575.15
• IUPAC Name: 4-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide
• SMILES: Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)Nc4ccc(C(N)=O)cc4)c4ccccc43)c(Cl)c2)n1
• InChI: InChI=1S/C30H24ClF2N5O3/c1-18-12-14-38(36-18)21-10-11-23(25(31)16-21)29(41)37-15-13-30(32,33)24(22-4-2-3-5-26(22)37)17-27(39)35-20-8-6-19(7-9-20)28(34)40/h2-12,14,16-17H,13,15H2,1H3,(H2,34,40)(H,35,39)/b24-17-
• InChIKey: XKKNUYSHXLIXCK-ULJHMMPZSA-N
• XLogP: 5.64
• TPSA: 110.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.00
LogP ≤ 5	5.64
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-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide?

The IUPAC name of 4-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide (CID 68799843) is 4-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide.

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

The canonical SMILES for 4-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide is Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)Nc4ccc(C(N)=O)cc4)c4ccccc43)c(Cl)c2)n1.

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

The InChIKey is XKKNUYSHXLIXCK-ULJHMMPZSA-N. The full InChI is InChI=1S/C30H24ClF2N5O3/c1-18-12-14-38(36-18)21-10-11-23(25(31)16-21)29(41)37-15-13-30(32,33)24(22-4-2-3-5-26(22)37)17-27(39)35-20-8-6-19(7-9-20)28(34)40/h2-12,14,16-17H,13,15H2,1H3,(H2,34,40)(H,35,39)/b24-17-.

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

4-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide has a molecular weight of 576.00 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]benzamide is sourced from PubChem (CID 68799843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).