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

C30H33FN6O9S — CID 146463538

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

7-[3-[(1-cyclopropylsulfonylazetidin-3-yl)oxycarbonylamino]-7-fluoro-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 146463538) has the molecular formula C30H33FN6O9S and a molecular weight of 672.69 g/mol. Its IUPAC name is 7-[3-[(1-cyclopropylsulfonylazetidin-3-yl)oxycarbonylamino]-7-fluoro-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: 7-[3-[(1-cyclopropylsulfonylazetidin-3-yl)oxycarbonylamino]-7-fluoro-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: 146463538
• Molecular Formula: C30H33FN6O9S
• Molecular Weight: 672.69 g/mol
• Exact Mass: 672.20
• IUPAC Name: 7-[3-[(1-cyclopropylsulfonylazetidin-3-yl)oxycarbonylamino]-7-fluoro-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)OC4CN(S(=O)(=O)C5CC5)C4)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2
• InChI: InChI=1S/C30H33FN6O9S/c1-15-20(11-33-26-25(15)37(29(40)41)7-8-44-26)19-9-16-10-22(32-12-21(16)24(23(19)31)35-28(39)46-30(2,3)4)34-27(38)45-17-13-36(14-17)47(42,43)18-5-6-18/h9-12,17-18H,5-8,13-14H2,1-4H3,(H,35,39)(H,40,41)(H,32,34,38)
• InChIKey: FVNOYVIFZBEPBV-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 189.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	672.69
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[3-[(1-cyclopropylsulfonylazetidin-3-yl)oxycarbonylamino]-7-fluoro-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 7-[3-[(1-cyclopropylsulfonylazetidin-3-yl)oxycarbonylamino]-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (CID 146463538) is 7-[3-[(1-cyclopropylsulfonylazetidin-3-yl)oxycarbonylamino]-7-fluoro-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 7-[3-[(1-cyclopropylsulfonylazetidin-3-yl)oxycarbonylamino]-7-fluoro-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 7-[3-[(1-cyclopropylsulfonylazetidin-3-yl)oxycarbonylamino]-7-fluoro-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)OC4CN(S(=O)(=O)C5CC5)C4)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2.

What is the InChIKey of 7-[3-[(1-cyclopropylsulfonylazetidin-3-yl)oxycarbonylamino]-7-fluoro-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 FVNOYVIFZBEPBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O9S/c1-15-20(11-33-26-25(15)37(29(40)41)7-8-44-26)19-9-16-10-22(32-12-21(16)24(23(19)31)35-28(39)46-30(2,3)4)34-27(38)45-17-13-36(14-17)47(42,43)18-5-6-18/h9-12,17-18H,5-8,13-14H2,1-4H3,(H,35,39)(H,40,41)(H,32,34,38).

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

7-[3-[(1-cyclopropylsulfonylazetidin-3-yl)oxycarbonylamino]-7-fluoro-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 672.69 g/mol, XLogP of 4.69, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-[(1-cyclopropylsulfonylazetidin-3-yl)oxycarbonylamino]-7-fluoro-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 146463538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).