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

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

tert-butyl N-[(2S)-1-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate (PubChem CID 167526967) has the molecular formula C22H25ClFN3O4 and a molecular weight of 449.91 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(2-chloroacetyl)-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-chloroacetyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate
PubChem CID	167526967
Molecular Formula	C22H25ClFN3O4
Molecular Weight	449.91 g/mol
Exact Mass	449.15
IUPAC Name	tert-butyl N-[(2S)-1-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate
SMILES	C[C@H]1COc2nc(NC(=O)OC(C)(C)C)c(Cc3ccc(F)cc3)cc2N1C(=O)CCl
InChI	InChI=1S/C22H25ClFN3O4/c1-13-12-30-20-17(27(13)18(28)11-23)10-15(9-14-5-7-16(24)8-6-14)19(25-20)26-21(29)31-22(2,3)4/h5-8,10,13H,9,11-12H2,1-4H3,(H,25,26,29)/t13-/m0/s1
InChIKey	XWBQQNOTMRHWED-ZDUSSCGKSA-N
XLogP	4.51
TPSA	80.76 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	4
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.91
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(2-chloroacetyl)-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-chloroacetyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate (CID 167526967) is tert-butyl N-[(2S)-1-(2-chloroacetyl)-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-chloroacetyl)-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-chloroacetyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate is C[C@H]1COc2nc(NC(=O)OC(C)(C)C)c(Cc3ccc(F)cc3)cc2N1C(=O)CCl.

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

The InChIKey is XWBQQNOTMRHWED-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H25ClFN3O4/c1-13-12-30-20-17(27(13)18(28)11-23)10-15(9-14-5-7-16(24)8-6-14)19(25-20)26-21(29)31-22(2,3)4/h5-8,10,13H,9,11-12H2,1-4H3,(H,25,26,29)/t13-/m0/s1.

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

tert-butyl N-[(2S)-1-(2-chloroacetyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate has a molecular weight of 449.91 g/mol, XLogP of 4.51, 4 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-chloroacetyl)-7-[(4-fluorophenyl)methyl]-2-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazin-6-yl]carbamate is sourced from PubChem (CID 167526967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).