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

C32H38F2N6O7 — CID 146463949

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

tert-butyl 7-[7-fluoro-3-[(4-fluorooxolan-3-yl)carbamoylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 146463949) has the molecular formula C32H38F2N6O7 and a molecular weight of 656.69 g/mol. Its IUPAC name is tert-butyl 7-[7-fluoro-3-[(4-fluorooxolan-3-yl)carbamoylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[7-fluoro-3-[(4-fluorooxolan-3-yl)carbamoylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 146463949
• Molecular Formula: C32H38F2N6O7
• Molecular Weight: 656.69 g/mol
• Exact Mass: 656.28
• IUPAC Name: tert-butyl 7-[7-fluoro-3-[(4-fluorooxolan-3-yl)carbamoylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: Cc1c(-c2cc3cc(NC(=O)NC4COCC4F)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C32H38F2N6O7/c1-16-19(12-36-27-26(16)40(8-9-45-27)30(43)47-32(5,6)7)18-10-17-11-23(38-28(41)37-22-15-44-14-21(22)33)35-13-20(17)25(24(18)34)39-29(42)46-31(2,3)4/h10-13,21-22H,8-9,14-15H2,1-7H3,(H,39,42)(H2,35,37,38,41)
• InChIKey: GXURAHQNDOVLPI-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 153.24 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	656.69
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 7-[7-fluoro-3-[(4-fluorooxolan-3-yl)carbamoylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 146463949) is tert-butyl 7-[7-fluoro-3-[(4-fluorooxolan-3-yl)carbamoylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 7-[7-fluoro-3-[(4-fluorooxolan-3-yl)carbamoylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(-c2cc3cc(NC(=O)NC4COCC4F)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2.

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

The InChIKey is GXURAHQNDOVLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N6O7/c1-16-19(12-36-27-26(16)40(8-9-45-27)30(43)47-32(5,6)7)18-10-17-11-23(38-28(41)37-22-15-44-14-21(22)33)35-13-20(17)25(24(18)34)39-29(42)46-31(2,3)4/h10-13,21-22H,8-9,14-15H2,1-7H3,(H,39,42)(H2,35,37,38,41).

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

tert-butyl 7-[7-fluoro-3-[(4-fluorooxolan-3-yl)carbamoylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 656.69 g/mol, XLogP of 6.08, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[7-fluoro-3-[(4-fluorooxolan-3-yl)carbamoylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 146463949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).