tert-butyl N-[(2S)-1-(2-chloropentyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate

C25H33ClFN3O3 — CID 175410957

About tert-butyl N-[(2S)-1-(2-chloropentyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate

tert-butyl N-[(2S)-1-(2-chloropentyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate (PubChem CID 175410957) has the molecular formula C25H33ClFN3O3 and a molecular weight of 478.01 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2-chloropentyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-(2-chloropentyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate
• PubChem CID: 175410957
• Molecular Formula: C25H33ClFN3O3
• Molecular Weight: 478.01 g/mol
• Exact Mass: 477.22
• IUPAC Name: tert-butyl N-[(2S)-1-(2-chloropentyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate
• SMILES: CCCC(Cl)CN1c2cc(Cc3ccc(F)cc3)c(NC(=O)OC(C)(C)C)nc2OC[C@@H]1C
• InChI: InChI=1S/C25H33ClFN3O3/c1-6-7-19(26)14-30-16(2)15-32-23-21(30)13-18(12-17-8-10-20(27)11-9-17)22(28-23)29-24(31)33-25(3,4)5/h8-11,13,16,19H,6-7,12,14-15H2,1-5H3,(H,28,29,31)/t16-,19?/m0/s1
• InChIKey: JFTFOTZAZIIWDY-UCFFOFKASA-N
• XLogP: 6.15
• TPSA: 63.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.01
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2-chloropentyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-(2-chloropentyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate (CID 175410957) is tert-butyl N-[(2S)-1-(2-chloropentyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-(2-chloropentyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-(2-chloropentyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate is CCCC(Cl)CN1c2cc(Cc3ccc(F)cc3)c(NC(=O)OC(C)(C)C)nc2OC[C@@H]1C.

What is the InChIKey of tert-butyl N-[(2S)-1-(2-chloropentyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate?

The InChIKey is JFTFOTZAZIIWDY-UCFFOFKASA-N. The full InChI is InChI=1S/C25H33ClFN3O3/c1-6-7-19(26)14-30-16(2)15-32-23-21(30)13-18(12-17-8-10-20(27)11-9-17)22(28-23)29-24(31)33-25(3,4)5/h8-11,13,16,19H,6-7,12,14-15H2,1-5H3,(H,28,29,31)/t16-,19?/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-(2-chloropentyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate?

tert-butyl N-[(2S)-1-(2-chloropentyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate has a molecular weight of 478.01 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-(2-chloropentyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate is sourced from PubChem (CID 175410957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).