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

C33H40F2N6O6 — CID 146463690

About 2-tert-butyl-7-[7-fluoro-3-[(2-fluorocyclopentyl)carbamoylamino]-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-[(2-fluorocyclopentyl)carbamoylamino]-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 146463690) has the molecular formula C33H40F2N6O6 and a molecular weight of 654.72 g/mol. Its IUPAC name is 2-tert-butyl-7-[7-fluoro-3-[(2-fluorocyclopentyl)carbamoylamino]-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-[(2-fluorocyclopentyl)carbamoylamino]-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: 146463690
• Molecular Formula: C33H40F2N6O6
• Molecular Weight: 654.72 g/mol
• Exact Mass: 654.30
• IUPAC Name: 2-tert-butyl-7-[7-fluoro-3-[(2-fluorocyclopentyl)carbamoylamino]-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)NC4CCCC4F)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)C(C(C)(C)C)CO2
• InChI: InChI=1S/C33H40F2N6O6/c1-16-19(13-37-28-27(16)41(31(44)45)23(15-46-28)32(2,3)4)18-11-17-12-24(39-29(42)38-22-10-8-9-21(22)34)36-14-20(17)26(25(18)35)40-30(43)47-33(5,6)7/h11-14,21-23H,8-10,15H2,1-7H3,(H,40,43)(H,44,45)(H2,36,38,39,42)
• InChIKey: SXFWDQXZDSPRKB-UHFFFAOYSA-N
• XLogP: 7.39
• TPSA: 155.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.72
LogP ≤ 5	7.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-[7-fluoro-3-[(2-fluorocyclopentyl)carbamoylamino]-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-[(2-fluorocyclopentyl)carbamoylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (CID 146463690) is 2-tert-butyl-7-[7-fluoro-3-[(2-fluorocyclopentyl)carbamoylamino]-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-[(2-fluorocyclopentyl)carbamoylamino]-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-[(2-fluorocyclopentyl)carbamoylamino]-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)NC4CCCC4F)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-[(2-fluorocyclopentyl)carbamoylamino]-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 SXFWDQXZDSPRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40F2N6O6/c1-16-19(13-37-28-27(16)41(31(44)45)23(15-46-28)32(2,3)4)18-11-17-12-24(39-29(42)38-22-10-8-9-21(22)34)36-14-20(17)26(25(18)35)40-30(43)47-33(5,6)7/h11-14,21-23H,8-10,15H2,1-7H3,(H,40,43)(H,44,45)(H2,36,38,39,42).

What are the key properties of 2-tert-butyl-7-[7-fluoro-3-[(2-fluorocyclopentyl)carbamoylamino]-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-[(2-fluorocyclopentyl)carbamoylamino]-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 654.72 g/mol, XLogP of 7.39, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-7-[7-fluoro-3-[(2-fluorocyclopentyl)carbamoylamino]-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 146463690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).