Tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate

C₁₉H₂₀BrClFN₅O₂ — CID 171413218

About Tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate

Tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 171413218) has the molecular formula C₁₉H₂₀BrClFN₅O₂ and a molecular weight of 484.76 g/mol. Its IUPAC name is tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: Tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate
• PubChem CID: 171413218
• Molecular Formula: C₁₉H₂₀BrClFN₅O₂
• Molecular Weight: 484.76 g/mol
• Exact Mass: 483.05
• IUPAC Name: tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(Cl)nc3c(F)c(Br)ccc23)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C19H20BrClFN5O2/c1-19(2,3)29-18(28)27-8-7-26(10-11(27)9-23-4)16-12-5-6-13(20)14(22)15(12)24-17(21)25-16/h5-6,11H,7-10H2,1-3H3/t11-/m0/s1
• InChIKey: QFKCCRKHDDEZDW-NSHDSACASA-N
• XLogP: 4.53
• TPSA: 62.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.76
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate?

The IUPAC name of Tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate (CID 171413218) is tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for Tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for Tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]C[C@H]1CN(c2nc(Cl)nc3c(F)c(Br)ccc23)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of Tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate?

The InChIKey is QFKCCRKHDDEZDW-NSHDSACASA-N. The full InChI is InChI=1S/C19H20BrClFN5O2/c1-19(2,3)29-18(28)27-8-7-26(10-11(27)9-23-4)16-12-5-6-13(20)14(22)15(12)24-17(21)25-16/h5-6,11H,7-10H2,1-3H3/t11-/m0/s1.

What are the key properties of Tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate?

Tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 484.76 g/mol, XLogP of 4.53, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl (2R)-4-(7-bromo-2-chloro-8-fluoroquinazolin-4-yl)-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 171413218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171413218 — identifiers, structure, computed properties (public domain)

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