tert-butyl 4-(5-chloro-4,6-difluoro-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate

C22H23ClF2N4O3 — CID 121331494

About tert-butyl 4-(5-chloro-4,6-difluoro-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate

tert-butyl 4-(5-chloro-4,6-difluoro-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate (PubChem CID 121331494) has the molecular formula C22H23ClF2N4O3 and a molecular weight of 464.90 g/mol. Its IUPAC name is tert-butyl 4-(5-chloro-4,6-difluoro-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-(5-chloro-4,6-difluoro-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
• PubChem CID: 121331494
• Molecular Formula: C22H23ClF2N4O3
• Molecular Weight: 464.90 g/mol
• Exact Mass: 464.14
• IUPAC Name: tert-butyl 4-(5-chloro-4,6-difluoro-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate
• SMILES: CC1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(F)c(Cl)c(F)c(-c3ccccn3)c2o1
• InChI: InChI=1S/C22H23ClF2N4O3/c1-12-11-28(21(30)32-22(2,3)4)9-10-29(12)20-27-18-17(25)15(23)16(24)14(19(18)31-20)13-7-5-6-8-26-13/h5-8,12H,9-11H2,1-4H3
• InChIKey: BDRJMGVVRLROIG-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 71.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.90
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-chloro-4,6-difluoro-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-(5-chloro-4,6-difluoro-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate (CID 121331494) is tert-butyl 4-(5-chloro-4,6-difluoro-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-(5-chloro-4,6-difluoro-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-(5-chloro-4,6-difluoro-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CCN1c1nc2c(F)c(Cl)c(F)c(-c3ccccn3)c2o1.

What is the InChIKey of tert-butyl 4-(5-chloro-4,6-difluoro-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate?

The InChIKey is BDRJMGVVRLROIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N4O3/c1-12-11-28(21(30)32-22(2,3)4)9-10-29(12)20-27-18-17(25)15(23)16(24)14(19(18)31-20)13-7-5-6-8-26-13/h5-8,12H,9-11H2,1-4H3.

What are the key properties of tert-butyl 4-(5-chloro-4,6-difluoro-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate?

tert-butyl 4-(5-chloro-4,6-difluoro-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate has a molecular weight of 464.90 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(5-chloro-4,6-difluoro-7-pyridin-2-yl-1,3-benzoxazol-2-yl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 121331494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).