tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate

C25H28ClFN4O4 — CID 177016901

About tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate

tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate (PubChem CID 177016901) has the molecular formula C25H28ClFN4O4 and a molecular weight of 502.97 g/mol. Its IUPAC name is tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate
• PubChem CID: 177016901
• Molecular Formula: C25H28ClFN4O4
• Molecular Weight: 502.97 g/mol
• Exact Mass: 502.18
• IUPAC Name: tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC=C(c2ccc3nc(Cl)c(N4CCC(=O)NC4=O)cc3c2F)C(C)(C)C1
• InChI: InChI=1S/C25H28ClFN4O4/c1-24(2,3)35-23(34)30-10-8-16(25(4,5)13-30)14-6-7-17-15(20(14)27)12-18(21(26)28-17)31-11-9-19(32)29-22(31)33/h6-8,12H,9-11,13H2,1-5H3,(H,29,32,33)
• InChIKey: MTYBQZKDZWXNNC-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 91.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.97
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate (CID 177016901) is tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc3nc(Cl)c(N4CCC(=O)NC4=O)cc3c2F)C(C)(C)C1.

What is the InChIKey of tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate?

The InChIKey is MTYBQZKDZWXNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O4/c1-24(2,3)35-23(34)30-10-8-16(25(4,5)13-30)14-6-7-17-15(20(14)27)12-18(21(26)28-17)31-11-9-19(32)29-22(31)33/h6-8,12H,9-11,13H2,1-5H3,(H,29,32,33).

What are the key properties of tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate?

tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate has a molecular weight of 502.97 g/mol, XLogP of 5.13, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[2-chloro-3-(2,4-dioxo-1,3-diazinan-1-yl)-5-fluoroquinolin-6-yl]-3,3-dimethyl-2,6-dihydropyridine-1-carboxylate is sourced from PubChem (CID 177016901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).