tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C39H50FN7O8 — CID 146463588

About tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 146463588) has the molecular formula C39H50FN7O8 and a molecular weight of 763.87 g/mol. Its IUPAC name is tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]carbamoylamino]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-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 146463588
• Molecular Formula: C39H50FN7O8
• Molecular Weight: 763.87 g/mol
• Exact Mass: 763.37
• IUPAC Name: tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: Cc1c(-c2cc3cc(NC(=O)NC4CC5(C4)CN(C(=O)OC(C)(C)C)C5)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C39H50FN7O8/c1-21-25(17-42-31-30(21)47(11-12-52-31)35(51)55-38(8,9)10)24-13-22-14-27(41-18-26(22)29(28(24)40)45-33(49)53-36(2,3)4)44-32(48)43-23-15-39(16-23)19-46(20-39)34(50)54-37(5,6)7/h13-14,17-18,23H,11-12,15-16,19-20H2,1-10H3,(H,45,49)(H2,41,43,44,48)
• InChIKey: MRVUWDLWIXFLPI-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 173.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.87
LogP ≤ 5	7.75
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 tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]carbamoylamino]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-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 146463588) is tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]carbamoylamino]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-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]carbamoylamino]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-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is Cc1c(-c2cc3cc(NC(=O)NC4CC5(C4)CN(C(=O)OC(C)(C)C)C5)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-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The InChIKey is MRVUWDLWIXFLPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50FN7O8/c1-21-25(17-42-31-30(21)47(11-12-52-31)35(51)55-38(8,9)10)24-13-22-14-27(41-18-26(22)29(28(24)40)45-33(49)53-36(2,3)4)44-32(48)43-23-15-39(16-23)19-46(20-39)34(50)54-37(5,6)7/h13-14,17-18,23H,11-12,15-16,19-20H2,1-10H3,(H,45,49)(H2,41,43,44,48).

What are the key properties of tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 763.87 g/mol, XLogP of 7.75, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[[2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azaspiro[3.3]heptan-6-yl]carbamoylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 146463588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).