(2Z)-2-[4,4-difluoro-1-[4-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid

C28H21F2N5O4 — CID 19706884

About (2Z)-2-[4,4-difluoro-1-[4-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid

(2Z)-2-[4,4-difluoro-1-[4-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid (PubChem CID 19706884) has the molecular formula C28H21F2N5O4 and a molecular weight of 529.50 g/mol. Its IUPAC name is (2Z)-2-[4,4-difluoro-1-[4-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid.

Molecular Properties

• Compound Name: (2Z)-2-[4,4-difluoro-1-[4-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
• PubChem CID: 19706884
• Molecular Formula: C28H21F2N5O4
• Molecular Weight: 529.50 g/mol
• Exact Mass: 529.16
• IUPAC Name: (2Z)-2-[4,4-difluoro-1-[4-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid
• SMILES: O=C(O)/C=C1/c2ccccc2N(C(=O)c2ccc(NC(=O)c3ccccc3-n3cncn3)cc2)CCC1(F)F
• InChI: InChI=1S/C28H21F2N5O4/c29-28(30)13-14-34(23-7-3-1-5-20(23)22(28)15-25(36)37)27(39)18-9-11-19(12-10-18)33-26(38)21-6-2-4-8-24(21)35-17-31-16-32-35/h1-12,15-17H,13-14H2,(H,33,38)(H,36,37)/b22-15-
• InChIKey: SEFKRPZPBVCHPW-JCMHNJIXSA-N
• XLogP: 4.67
• TPSA: 117.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.50
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[4,4-difluoro-1-[4-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?

The IUPAC name of (2Z)-2-[4,4-difluoro-1-[4-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid (CID 19706884) is (2Z)-2-[4,4-difluoro-1-[4-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid.

What is the SMILES notation for (2Z)-2-[4,4-difluoro-1-[4-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?

The canonical SMILES for (2Z)-2-[4,4-difluoro-1-[4-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid is O=C(O)/C=C1/c2ccccc2N(C(=O)c2ccc(NC(=O)c3ccccc3-n3cncn3)cc2)CCC1(F)F.

What is the InChIKey of (2Z)-2-[4,4-difluoro-1-[4-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?

The InChIKey is SEFKRPZPBVCHPW-JCMHNJIXSA-N. The full InChI is InChI=1S/C28H21F2N5O4/c29-28(30)13-14-34(23-7-3-1-5-20(23)22(28)15-25(36)37)27(39)18-9-11-19(12-10-18)33-26(38)21-6-2-4-8-24(21)35-17-31-16-32-35/h1-12,15-17H,13-14H2,(H,33,38)(H,36,37)/b22-15-.

What are the key properties of (2Z)-2-[4,4-difluoro-1-[4-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid?

(2Z)-2-[4,4-difluoro-1-[4-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid has a molecular weight of 529.50 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[4,4-difluoro-1-[4-[[2-(1,2,4-triazol-1-yl)benzoyl]amino]benzoyl]-2,3-dihydro-1-benzazepin-5-ylidene]acetic acid is sourced from PubChem (CID 19706884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).