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

C25H21ClF2N4O4 — CID 44520870

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

2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetic acid (PubChem CID 44520870) has the molecular formula C25H21ClF2N4O4 and a molecular weight of 514.92 g/mol. Its IUPAC name is 2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetic acid
• PubChem CID: 44520870
• Molecular Formula: C25H21ClF2N4O4
• Molecular Weight: 514.92 g/mol
• Exact Mass: 514.12
• IUPAC Name: 2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetic acid
• SMILES: Cc1ccn(-c2ccc(C(=O)N3CCC(F)(F)/C(=C\C(=O)NCC(=O)O)c4ccccc43)c(Cl)c2)n1
• InChI: InChI=1S/C25H21ClF2N4O4/c1-15-8-10-32(30-15)16-6-7-18(20(26)12-16)24(36)31-11-9-25(27,28)19(13-22(33)29-14-23(34)35)17-4-2-3-5-21(17)31/h2-8,10,12-13H,9,11,14H2,1H3,(H,29,33)(H,34,35)/b19-13-
• InChIKey: LQUBGKQHGZLFAC-UYRXBGFRSA-N
• XLogP: 4.10
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.92
LogP ≤ 5	4.10
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 2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetic acid?

The IUPAC name of 2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetic acid (CID 44520870) is 2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetic acid.

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

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

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

The InChIKey is LQUBGKQHGZLFAC-UYRXBGFRSA-N. The full InChI is InChI=1S/C25H21ClF2N4O4/c1-15-8-10-32(30-15)16-6-7-18(20(26)12-16)24(36)31-11-9-25(27,28)19(13-22(33)29-14-23(34)35)17-4-2-3-5-21(17)31/h2-8,10,12-13H,9,11,14H2,1H3,(H,29,33)(H,34,35)/b19-13-.

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

2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetic acid has a molecular weight of 514.92 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2Z)-2-[1-[2-chloro-4-(3-methylpyrazol-1-yl)benzoyl]-4,4-difluoro-2,3-dihydro-1-benzazepin-5-ylidene]acetyl]amino]acetic acid is sourced from PubChem (CID 44520870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).