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

C33H40FN5O8 — CID 146463554

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

2-tert-butyl-7-[7-fluoro-3-[(4-methyloxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (PubChem CID 146463554) has the molecular formula C33H40FN5O8 and a molecular weight of 653.71 g/mol. Its IUPAC name is 2-tert-butyl-7-[7-fluoro-3-[(4-methyloxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 2-tert-butyl-7-[7-fluoro-3-[(4-methyloxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
• PubChem CID: 146463554
• Molecular Formula: C33H40FN5O8
• Molecular Weight: 653.71 g/mol
• Exact Mass: 653.29
• IUPAC Name: 2-tert-butyl-7-[7-fluoro-3-[(4-methyloxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
• SMILES: Cc1c(-c2cc3cc(NC(=O)OC4COCC4C)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)C(C(C)(C)C)CO2
• InChI: InChI=1S/C33H40FN5O8/c1-16-13-44-14-22(16)46-29(40)37-24-10-18-9-19(25(34)26(21(18)12-35-24)38-30(41)47-33(6,7)8)20-11-36-28-27(17(20)2)39(31(42)43)23(15-45-28)32(3,4)5/h9-12,16,22-23H,13-15H2,1-8H3,(H,38,41)(H,42,43)(H,35,37,40)
• InChIKey: QAJJCKRPKKNZOT-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 161.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.71
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-tert-butyl-7-[7-fluoro-3-[(4-methyloxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (CID 146463554) is 2-tert-butyl-7-[7-fluoro-3-[(4-methyloxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid.

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

The canonical SMILES for 2-tert-butyl-7-[7-fluoro-3-[(4-methyloxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is Cc1c(-c2cc3cc(NC(=O)OC4COCC4C)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)C(C(C)(C)C)CO2.

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

The InChIKey is QAJJCKRPKKNZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN5O8/c1-16-13-44-14-22(16)46-29(40)37-24-10-18-9-19(25(34)26(21(18)12-35-24)38-30(41)47-33(6,7)8)20-11-36-28-27(17(20)2)39(31(42)43)23(15-45-28)32(3,4)5/h9-12,16,22-23H,13-15H2,1-8H3,(H,38,41)(H,42,43)(H,35,37,40).

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

2-tert-butyl-7-[7-fluoro-3-[(4-methyloxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid has a molecular weight of 653.71 g/mol, XLogP of 6.97, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-7-[7-fluoro-3-[(4-methyloxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is sourced from PubChem (CID 146463554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).