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

C34H42FN5O8 — CID 146463503

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

tert-butyl 8-ethyl-7-[7-fluoro-3-[(4-methyloxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 146463503) has the molecular formula C34H42FN5O8 and a molecular weight of 667.74 g/mol. Its IUPAC name is tert-butyl 8-ethyl-7-[7-fluoro-3-[(4-methyloxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-ethyl-7-[7-fluoro-3-[(4-methyloxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 146463503
• Molecular Formula: C34H42FN5O8
• Molecular Weight: 667.74 g/mol
• Exact Mass: 667.30
• IUPAC Name: tert-butyl 8-ethyl-7-[7-fluoro-3-[(4-methyloxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• SMILES: CCc1c(-c2cc3cc(NC(=O)OC4COCC4C)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C34H42FN5O8/c1-9-20-23(15-37-29-28(20)40(10-11-45-29)32(43)48-34(6,7)8)21-12-19-13-25(38-30(41)46-24-17-44-16-18(24)2)36-14-22(19)27(26(21)35)39-31(42)47-33(3,4)5/h12-15,18,24H,9-11,16-17H2,1-8H3,(H,39,42)(H,36,38,41)
• InChIKey: WOVRVQPLVYACBU-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 150.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.74
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	2
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 8-ethyl-7-[7-fluoro-3-[(4-methyloxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?

The IUPAC name of tert-butyl 8-ethyl-7-[7-fluoro-3-[(4-methyloxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 146463503) is tert-butyl 8-ethyl-7-[7-fluoro-3-[(4-methyloxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

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

The canonical SMILES for tert-butyl 8-ethyl-7-[7-fluoro-3-[(4-methyloxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is CCc1c(-c2cc3cc(NC(=O)OC4COCC4C)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2.

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

The InChIKey is WOVRVQPLVYACBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42FN5O8/c1-9-20-23(15-37-29-28(20)40(10-11-45-29)32(43)48-34(6,7)8)21-12-19-13-25(38-30(41)46-24-17-44-16-18(24)2)36-14-22(19)27(26(21)35)39-31(42)47-33(3,4)5/h12-15,18,24H,9-11,16-17H2,1-8H3,(H,39,42)(H,36,38,41).

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

tert-butyl 8-ethyl-7-[7-fluoro-3-[(4-methyloxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 667.74 g/mol, XLogP of 7.06, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-ethyl-7-[7-fluoro-3-[(4-methyloxolan-3-yl)oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 146463503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).