tert-butyl 4-[7-chloro-8-(5-chloro-2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate

C26H26Cl2F2N4O3S — CID 156520587

About tert-butyl 4-[7-chloro-8-(5-chloro-2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-chloro-8-(5-chloro-2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate (PubChem CID 156520587) has the molecular formula C26H26Cl2F2N4O3S and a molecular weight of 583.49 g/mol. Its IUPAC name is tert-butyl 4-[7-chloro-8-(5-chloro-2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-chloro-8-(5-chloro-2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate
• PubChem CID: 156520587
• Molecular Formula: C26H26Cl2F2N4O3S
• Molecular Weight: 583.49 g/mol
• Exact Mass: 582.11
• IUPAC Name: tert-butyl 4-[7-chloro-8-(5-chloro-2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(Cl)cc24)SCCC3)CC1
• InChI: InChI=1S/C26H26Cl2F2N4O3S/c1-26(2,3)37-25(36)33-8-6-32(7-9-33)23-15-12-17(28)20(14-11-16(27)19(30)13-18(14)29)22-21(15)34(24(35)31-23)5-4-10-38-22/h11-13H,4-10H2,1-3H3
• InChIKey: ZYQSGHWDLMXCAI-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 67.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.49
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-chloro-8-(5-chloro-2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-chloro-8-(5-chloro-2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate (CID 156520587) is tert-butyl 4-[7-chloro-8-(5-chloro-2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-chloro-8-(5-chloro-2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-chloro-8-(5-chloro-2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(=O)n3c4c(c(-c5cc(Cl)c(F)cc5F)c(Cl)cc24)SCCC3)CC1.

What is the InChIKey of tert-butyl 4-[7-chloro-8-(5-chloro-2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate?

The InChIKey is ZYQSGHWDLMXCAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2F2N4O3S/c1-26(2,3)37-25(36)33-8-6-32(7-9-33)23-15-12-17(28)20(14-11-16(27)19(30)13-18(14)29)22-21(15)34(24(35)31-23)5-4-10-38-22/h11-13H,4-10H2,1-3H3.

What are the key properties of tert-butyl 4-[7-chloro-8-(5-chloro-2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[7-chloro-8-(5-chloro-2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate has a molecular weight of 583.49 g/mol, XLogP of 6.20, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-chloro-8-(5-chloro-2,4-difluorophenyl)-2-oxo-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156520587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).