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

C27H32FN5O5 — CID 146463274

About tert-butyl 7-[3-amino-7-fluoro-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-[3-amino-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 146463274) has the molecular formula C27H32FN5O5 and a molecular weight of 525.58 g/mol. Its IUPAC name is tert-butyl 7-[3-amino-7-fluoro-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-[3-amino-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
• PubChem CID: 146463274
• Molecular Formula: C27H32FN5O5
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.24
• IUPAC Name: tert-butyl 7-[3-amino-7-fluoro-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(N)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2
• InChI: InChI=1S/C27H32FN5O5/c1-14-17(12-31-23-22(14)33(8-9-36-23)25(35)38-27(5,6)7)16-10-15-11-19(29)30-13-18(15)21(20(16)28)32-24(34)37-26(2,3)4/h10-13H,8-9H2,1-7H3,(H2,29,30)(H,32,34)
• InChIKey: UXWRGFQBOFCXKR-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 128.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[3-amino-7-fluoro-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-[3-amino-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 146463274) is tert-butyl 7-[3-amino-7-fluoro-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-[3-amino-7-fluoro-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-[3-amino-7-fluoro-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(N)ncc3c(NC(=O)OC(C)(C)C)c2F)cnc2c1N(C(=O)OC(C)(C)C)CCO2.

What is the InChIKey of tert-butyl 7-[3-amino-7-fluoro-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 UXWRGFQBOFCXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O5/c1-14-17(12-31-23-22(14)33(8-9-36-23)25(35)38-27(5,6)7)16-10-15-11-19(29)30-13-18(15)21(20(16)28)32-24(34)37-26(2,3)4/h10-13H,8-9H2,1-7H3,(H2,29,30)(H,32,34).

What are the key properties of tert-butyl 7-[3-amino-7-fluoro-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-[3-amino-7-fluoro-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 525.58 g/mol, XLogP of 5.81, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[3-amino-7-fluoro-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 146463274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).