tert-butyl 7-[7-fluoro-3-[(4-methoxyoxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C33H40FN5O9 — CID 146464006

About tert-butyl 7-[7-fluoro-3-[(4-methoxyoxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[7-fluoro-3-[(4-methoxyoxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 146464006) has the molecular formula C33H40FN5O9 and a molecular weight of 669.71 g/mol. Its IUPAC name is tert-butyl 7-[7-fluoro-3-[(4-methoxyoxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[7-fluoro-3-[(4-methoxyoxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 146464006
• Molecular Formula: C33H40FN5O9
• Molecular Weight: 669.71 g/mol
• Exact Mass: 669.28
• IUPAC Name: tert-butyl 7-[7-fluoro-3-[(4-methoxyoxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: COC1COCC1OC(=O)Nc1cc2cc(-c3cnc4c(c3C)N(C(=O)OC(C)(C)C)CCO4)c(F)c(NC(=O)OC(C)(C)C)c2cn1
• InChI: InChI=1S/C33H40FN5O9/c1-17-20(13-36-28-27(17)39(9-10-45-28)31(42)48-33(5,6)7)19-11-18-12-24(37-29(40)46-23-16-44-15-22(23)43-8)35-14-21(18)26(25(19)34)38-30(41)47-32(2,3)4/h11-14,22-23H,9-10,15-16H2,1-8H3,(H,38,41)(H,35,37,40)
• InChIKey: LQEQGTXIGSSELI-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 159.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	669.71
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[7-fluoro-3-[(4-methoxyoxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of tert-butyl 7-[7-fluoro-3-[(4-methoxyoxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 146464006) is tert-butyl 7-[7-fluoro-3-[(4-methoxyoxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

What is the SMILES notation for tert-butyl 7-[7-fluoro-3-[(4-methoxyoxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The canonical SMILES for tert-butyl 7-[7-fluoro-3-[(4-methoxyoxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is COC1COCC1OC(=O)Nc1cc2cc(-c3cnc4c(c3C)N(C(=O)OC(C)(C)C)CCO4)c(F)c(NC(=O)OC(C)(C)C)c2cn1.

What is the InChIKey of tert-butyl 7-[7-fluoro-3-[(4-methoxyoxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is LQEQGTXIGSSELI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN5O9/c1-17-20(13-36-28-27(17)39(9-10-45-28)31(42)48-33(5,6)7)19-11-18-12-24(37-29(40)46-23-16-44-15-22(23)43-8)35-14-21(18)26(25(19)34)38-30(41)47-32(2,3)4/h11-14,22-23H,9-10,15-16H2,1-8H3,(H,38,41)(H,35,37,40).

What are the key properties of tert-butyl 7-[7-fluoro-3-[(4-methoxyoxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

tert-butyl 7-[7-fluoro-3-[(4-methoxyoxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 669.71 g/mol, XLogP of 6.19, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[7-fluoro-3-[(4-methoxyoxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 146464006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).