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

C33H40FN5O8 — CID 146463468

About tert-butyl 7-[7-fluoro-3-[[(3S,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-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-[[(3S,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 146463468) has the molecular formula C33H40FN5O8 and a molecular weight of 653.71 g/mol. Its IUPAC name is tert-butyl 7-[7-fluoro-3-[[(3S,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-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-[[(3S,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 146463468
• Molecular Formula: C33H40FN5O8
• Molecular Weight: 653.71 g/mol
• Exact Mass: 653.29
• IUPAC Name: tert-butyl 7-[7-fluoro-3-[[(3S,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-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)O[C@@H]4COC[C@@H]4C)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C33H40FN5O8/c1-17-15-43-16-23(17)45-29(40)37-24-12-19-11-20(25(34)26(22(19)14-35-24)38-30(41)46-32(3,4)5)21-13-36-28-27(18(21)2)39(9-10-44-28)31(42)47-33(6,7)8/h11-14,17,23H,9-10,15-16H2,1-8H3,(H,38,41)(H,35,37,40)/t17-,23+/m0/s1
• InChIKey: QQBHXMCFOAFQAT-GAJHUEQPSA-N
• XLogP: 6.81
• TPSA: 150.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.71
LogP ≤ 5	6.81
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 7-[7-fluoro-3-[[(3S,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-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-[[(3S,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 146463468) is tert-butyl 7-[7-fluoro-3-[[(3S,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-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-[[(3S,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-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-[[(3S,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-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)O[C@@H]4COC[C@@H]4C)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-[[(3S,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-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 QQBHXMCFOAFQAT-GAJHUEQPSA-N. The full InChI is InChI=1S/C33H40FN5O8/c1-17-15-43-16-23(17)45-29(40)37-24-12-19-11-20(25(34)26(22(19)14-35-24)38-30(41)46-32(3,4)5)21-13-36-28-27(18(21)2)39(9-10-44-28)31(42)47-33(6,7)8/h11-14,17,23H,9-10,15-16H2,1-8H3,(H,38,41)(H,35,37,40)/t17-,23+/m0/s1.

What are the key properties of tert-butyl 7-[7-fluoro-3-[[(3S,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-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-[[(3S,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-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 653.71 g/mol, XLogP of 6.81, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[7-fluoro-3-[[(3S,4S)-4-methyloxolan-3-yl]oxycarbonylamino]-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 146463468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).