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

C33H39FN6O9 — CID 146463596

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

7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (PubChem CID 146463596) has the molecular formula C33H39FN6O9 and a molecular weight of 682.71 g/mol. Its IUPAC name is 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
• PubChem CID: 146463596
• Molecular Formula: C33H39FN6O9
• Molecular Weight: 682.71 g/mol
• Exact Mass: 682.28
• IUPAC Name: 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
• SMILES: Cc1c(-c2cc3cc(NC(=O)OC4CCN(C(=O)OC(C)(C)C)C4)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2
• InChI: InChI=1S/C33H39FN6O9/c1-17-21(14-36-27-26(17)40(30(43)44)10-11-46-27)20-12-18-13-23(35-15-22(18)25(24(20)34)38-29(42)48-32(2,3)4)37-28(41)47-19-8-9-39(16-19)31(45)49-33(5,6)7/h12-15,19H,8-11,16H2,1-7H3,(H,38,42)(H,43,44)(H,35,37,41)
• InChIKey: NHAILZBUJVJLCI-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 181.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.71
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (CID 146463596) is 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-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-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?

The canonical SMILES for 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is Cc1c(-c2cc3cc(NC(=O)OC4CCN(C(=O)OC(C)(C)C)C4)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2.

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

The InChIKey is NHAILZBUJVJLCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN6O9/c1-17-21(14-36-27-26(17)40(30(43)44)10-11-46-27)20-12-18-13-23(35-15-22(18)25(24(20)34)38-29(42)48-32(2,3)4)37-28(41)47-19-8-9-39(16-19)31(45)49-33(5,6)7/h12-15,19H,8-11,16H2,1-7H3,(H,38,42)(H,43,44)(H,35,37,41).

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

7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid has a molecular weight of 682.71 g/mol, XLogP of 6.53, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is sourced from PubChem (CID 146463596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).