VLA-UNK-cf7facf1-1

C₂₀H₁₄ClN₃O₃ — CID 156906651

About VLA-UNK-cf7facf1-1

VLA-UNK-cf7facf1-1 (PubChem CID 156906651) has the molecular formula C₂₀H₁₄ClN₃O₃ and a molecular weight of 379.80 g/mol. Its IUPAC name is (4R)-6-chloro-3'-isoquinolin-4-ylspiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione.

Molecular Properties

• Compound Name: VLA-UNK-cf7facf1-1
• PubChem CID: 156906651
• Molecular Formula: C₂₀H₁₄ClN₃O₃
• Molecular Weight: 379.80 g/mol
• Exact Mass: 379.07
• IUPAC Name: (4R)-6-chloro-3'-isoquinolin-4-ylspiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
• SMILES: O=C1N[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12
• InChI: InChI=1S/C20H14ClN3O3/c21-13-5-6-17-15(9-13)20(7-8-27-17)18(25)24(19(26)23-20)16-11-22-10-12-3-1-2-4-14(12)16/h1-6,9-11H,7-8H2,(H,23,26)/t20-/m1/s1
• InChIKey: FSSOHAWMSBZQQQ-HXUWFJFHSA-N
• XLogP: 3.62
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.80
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of VLA-UNK-cf7facf1-1?

The IUPAC name of VLA-UNK-cf7facf1-1 (CID 156906651) is (4R)-6-chloro-3'-isoquinolin-4-ylspiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione.

What is the SMILES notation for VLA-UNK-cf7facf1-1?

The canonical SMILES for VLA-UNK-cf7facf1-1 is O=C1N[C@@]2(CCOc3ccc(Cl)cc32)C(=O)N1c1cncc2ccccc12.

What is the InChIKey of VLA-UNK-cf7facf1-1?

The InChIKey is FSSOHAWMSBZQQQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H14ClN3O3/c21-13-5-6-17-15(9-13)20(7-8-27-17)18(25)24(19(26)23-20)16-11-22-10-12-3-1-2-4-14(12)16/h1-6,9-11H,7-8H2,(H,23,26)/t20-/m1/s1.

What are the key properties of VLA-UNK-cf7facf1-1?

VLA-UNK-cf7facf1-1 has a molecular weight of 379.80 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for VLA-UNK-cf7facf1-1 is sourced from PubChem (CID 156906651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156906651 — identifiers, structure, computed properties (public domain)

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