7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid

C34H39FN6O9 — CID 146463569

About 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-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-[[(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (PubChem CID 146463569) has the molecular formula C34H39FN6O9 and a molecular weight of 694.72 g/mol. Its IUPAC name is 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-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-[[(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
• PubChem CID: 146463569
• Molecular Formula: C34H39FN6O9
• Molecular Weight: 694.72 g/mol
• Exact Mass: 694.28
• IUPAC Name: 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
• SMILES: Cc1c(-c2cc3cc(NC(=O)OC4[C@H]5CN(C(=O)OC(C)(C)C)C[C@@H]45)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)O)CCO2
• InChI: InChI=1S/C34H39FN6O9/c1-16-19(12-37-28-26(16)41(31(44)45)8-9-47-28)18-10-17-11-23(36-13-20(17)25(24(18)35)39-30(43)49-33(2,3)4)38-29(42)48-27-21-14-40(15-22(21)27)32(46)50-34(5,6)7/h10-13,21-22,27H,8-9,14-15H2,1-7H3,(H,39,43)(H,44,45)(H,36,38,42)/t21-,22+,27?
• InChIKey: KKDFNUZALLMPAC-RRZWQVKKSA-N
• XLogP: 6.38
• TPSA: 181.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.72
LogP ≤ 5	6.38
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-[[(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-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-[[(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid (CID 146463569) is 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-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-[[(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-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-[[(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is Cc1c(-c2cc3cc(NC(=O)OC4[C@H]5CN(C(=O)OC(C)(C)C)C[C@@H]45)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-[[(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid?

The InChIKey is KKDFNUZALLMPAC-RRZWQVKKSA-N. The full InChI is InChI=1S/C34H39FN6O9/c1-16-19(12-37-28-26(16)41(31(44)45)8-9-47-28)18-10-17-11-23(36-13-20(17)25(24(18)35)39-30(43)49-33(2,3)4)38-29(42)48-27-21-14-40(15-22(21)27)32(46)50-34(5,6)7/h10-13,21-22,27H,8-9,14-15H2,1-7H3,(H,39,43)(H,44,45)(H,36,38,42)/t21-,22+,27?.

What are the key properties of 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-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-[[(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid has a molecular weight of 694.72 g/mol, XLogP of 6.38, 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-[[(1R,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexan-6-yl]oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid is sourced from PubChem (CID 146463569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).