tert-butyl N-[(E)-3-fluoro-2-[[2-[[2-(methylamino)-2-oxoacetyl]amino]quinolin-6-yl]oxymethyl]prop-2-enyl]carbamate

C21H25FN4O5 — CID 146493254

About tert-butyl N-[(E)-3-fluoro-2-[[2-[[2-(methylamino)-2-oxoacetyl]amino]quinolin-6-yl]oxymethyl]prop-2-enyl]carbamate

tert-butyl N-[(E)-3-fluoro-2-[[2-[[2-(methylamino)-2-oxoacetyl]amino]quinolin-6-yl]oxymethyl]prop-2-enyl]carbamate (PubChem CID 146493254) has the molecular formula C21H25FN4O5 and a molecular weight of 432.45 g/mol. Its IUPAC name is tert-butyl N-[(E)-3-fluoro-2-[[2-[[2-(methylamino)-2-oxoacetyl]amino]quinolin-6-yl]oxymethyl]prop-2-enyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(E)-3-fluoro-2-[[2-[[2-(methylamino)-2-oxoacetyl]amino]quinolin-6-yl]oxymethyl]prop-2-enyl]carbamate
• PubChem CID: 146493254
• Molecular Formula: C21H25FN4O5
• Molecular Weight: 432.45 g/mol
• Exact Mass: 432.18
• IUPAC Name: tert-butyl N-[(E)-3-fluoro-2-[[2-[[2-(methylamino)-2-oxoacetyl]amino]quinolin-6-yl]oxymethyl]prop-2-enyl]carbamate
• SMILES: CNC(=O)C(=O)Nc1ccc2cc(OC/C(=C/F)CNC(=O)OC(C)(C)C)ccc2n1
• InChI: InChI=1S/C21H25FN4O5/c1-21(2,3)31-20(29)24-11-13(10-22)12-30-15-6-7-16-14(9-15)5-8-17(25-16)26-19(28)18(27)23-4/h5-10H,11-12H2,1-4H3,(H,23,27)(H,24,29)(H,25,26,28)/b13-10+
• InChIKey: DTUPHXRYWIWZCV-JLHYYAGUSA-N
• XLogP: 2.68
• TPSA: 118.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.45
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[2-[[2-(methylamino)-2-oxoacetyl]amino]quinolin-6-yl]oxymethyl]prop-2-enyl]carbamate?

The IUPAC name of tert-butyl N-[(E)-3-fluoro-2-[[2-[[2-(methylamino)-2-oxoacetyl]amino]quinolin-6-yl]oxymethyl]prop-2-enyl]carbamate (CID 146493254) is tert-butyl N-[(E)-3-fluoro-2-[[2-[[2-(methylamino)-2-oxoacetyl]amino]quinolin-6-yl]oxymethyl]prop-2-enyl]carbamate.

What is the SMILES notation for tert-butyl N-[(E)-3-fluoro-2-[[2-[[2-(methylamino)-2-oxoacetyl]amino]quinolin-6-yl]oxymethyl]prop-2-enyl]carbamate?

The canonical SMILES for tert-butyl N-[(E)-3-fluoro-2-[[2-[[2-(methylamino)-2-oxoacetyl]amino]quinolin-6-yl]oxymethyl]prop-2-enyl]carbamate is CNC(=O)C(=O)Nc1ccc2cc(OC/C(=C/F)CNC(=O)OC(C)(C)C)ccc2n1.

What is the InChIKey of tert-butyl N-[(E)-3-fluoro-2-[[2-[[2-(methylamino)-2-oxoacetyl]amino]quinolin-6-yl]oxymethyl]prop-2-enyl]carbamate?

The InChIKey is DTUPHXRYWIWZCV-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H25FN4O5/c1-21(2,3)31-20(29)24-11-13(10-22)12-30-15-6-7-16-14(9-15)5-8-17(25-16)26-19(28)18(27)23-4/h5-10H,11-12H2,1-4H3,(H,23,27)(H,24,29)(H,25,26,28)/b13-10+.

What are the key properties of tert-butyl N-[(E)-3-fluoro-2-[[2-[[2-(methylamino)-2-oxoacetyl]amino]quinolin-6-yl]oxymethyl]prop-2-enyl]carbamate?

tert-butyl N-[(E)-3-fluoro-2-[[2-[[2-(methylamino)-2-oxoacetyl]amino]quinolin-6-yl]oxymethyl]prop-2-enyl]carbamate has a molecular weight of 432.45 g/mol, XLogP of 2.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(E)-3-fluoro-2-[[2-[[2-(methylamino)-2-oxoacetyl]amino]quinolin-6-yl]oxymethyl]prop-2-enyl]carbamate is sourced from PubChem (CID 146493254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).